tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde

C109H141F9N4O15S8 — CID 159204610

IUPACtert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)N(C(=O)OC(C)(C)C)C3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.O=CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/2C28H36F3NO3S2.C25H33NO5S2.C20H25NO3S2.C8H11F3O/c2*1-4-37(34,35)25-11-7-19(8-12-25)13-23(33)15-24-14-21-17-32(26(18(2)3)27(21)36-24)16-20-5-9-22(10-6-20)28(29,30)31;1-7-33(29,30)21-10-8-17(9-11-21)12-19(27)14-20-13-18-15-26(24(28)31-25(4,5)6)22(16(2)3)23(18)32-20;1-4-26(23,24)18-7-5-14(6-8-18)9-16(22)11-17-10-15-12-21-19(13(2)3)20(15)25-17;9-8(10,11)7-3-1-6(5-12)2-4-7/h2*7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3;8-11,13,16,22H,7,12,14-15H2,1-6H3;5-8,10,13,19,21H,4,9,11-12H2,1-3H3;5-7H,1-4H2/t2*20?,22?,26-;;;/m10.../s1
InChIKeyKPSHVMKNPYECCR-GYLDBWLMSA-N
MW2174.86 g/mol
LogP25.15
Rot. Bonds33

About tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde

tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde (PubChem CID 159204610) has the molecular formula C109H141F9N4O15S8 and a molecular weight of 2174.86 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde
PubChem CID159204610
Molecular FormulaC109H141F9N4O15S8
Molecular Weight2174.86 g/mol
Exact Mass2172.80
IUPAC Nametert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)N(C(=O)OC(C)(C)C)C3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.O=CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/2C28H36F3NO3S2.C25H33NO5S2.C20H25NO3S2.C8H11F3O/c2*1-4-37(34,35)25-11-7-19(8-12-25)13-23(33)15-24-14-21-17-32(26(18(2)3)27(21)36-24)16-20-5-9-22(10-6-20)28(29,30)31;1-7-33(29,30)21-10-8-17(9-11-21)12-19(27)14-20-13-18-15-26(24(28)31-25(4,5)6)22(16(2)3)23(18)32-20;1-4-26(23,24)18-7-5-14(6-8-18)9-16(22)11-17-10-15-12-21-19(13(2)3)20(15)25-17;9-8(10,11)7-3-1-6(5-12)2-4-7/h2*7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3;8-11,13,16,22H,7,12,14-15H2,1-6H3;5-8,10,13,19,21H,4,9,11-12H2,1-3H3;5-7H,1-4H2/t2*20?,22?,26-;;;/m10.../s1
InChIKeyKPSHVMKNPYECCR-GYLDBWLMSA-N
XLogP25.15
TPSA269.96 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002174.86
LogP ≤ 525.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde (CID 159204610) is tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde is CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)N(C(=O)OC(C)(C)C)C3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)NC3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)[C@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.O=CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The InChIKey is KPSHVMKNPYECCR-GYLDBWLMSA-N. The full InChI is InChI=1S/2C28H36F3NO3S2.C25H33NO5S2.C20H25NO3S2.C8H11F3O/c2*1-4-37(34,35)25-11-7-19(8-12-25)13-23(33)15-24-14-21-17-32(26(18(2)3)27(21)36-24)16-20-5-9-22(10-6-20)28(29,30)31;1-7-33(29,30)21-10-8-17(9-11-21)12-19(27)14-20-13-18-15-26(24(28)31-25(4,5)6)22(16(2)3)23(18)32-20;1-4-26(23,24)18-7-5-14(6-8-18)9-16(22)11-17-10-15-12-21-19(13(2)3)20(15)25-17;9-8(10,11)7-3-1-6(5-12)2-4-7/h2*7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3;8-11,13,16,22H,7,12,14-15H2,1-6H3;5-8,10,13,19,21H,4,9,11-12H2,1-3H3;5-7H,1-4H2/t2*20?,22?,26-;;;/m10.../s1.
What are the key properties of tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde has a molecular weight of 2174.86 g/mol, XLogP of 25.15, 33 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;1-(4-ethylsulfonylphenyl)-3-[(6S)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one;4-(trifluoromethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 159204610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).