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

C56H72F6N2O6S4 — CID 162166008

IUPAC1-(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
SMILESCCS(=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
InChIInChI=1S/2C28H36F3NO3S2/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/h2*7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3/t2*20?,22?,26-/m10/s1
InChIKeyZNDFBJUMUBCDEC-AJDOFISMSA-N
MW1111.46 g/mol
LogP13.55
Rot. Bonds18

About 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

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 (PubChem CID 162166008) has the molecular formula C56H72F6N2O6S4 and a molecular weight of 1111.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162166008
Molecular FormulaC56H72F6N2O6S4
Molecular Weight1111.46 g/mol
Exact Mass1110.42
IUPAC Name1-(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
SMILESCCS(=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
InChIInChI=1S/2C28H36F3NO3S2/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/h2*7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3/t2*20?,22?,26-/m10/s1
InChIKeyZNDFBJUMUBCDEC-AJDOFISMSA-N
XLogP13.55
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.46
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-(4-ethylsulfonylphenyl)-3-[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-[(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
CID 157318406
1-(4-Ethylsulfonylphenyl)-3-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one
CID 157318408
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 159000213
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
CID 157318407
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
CID 157318409
1-(4-ethylsulfonylphenyl)-3-(6-propan-2-yl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)propan-2-one
CID 160934925

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 162166008) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is ZNDFBJUMUBCDEC-AJDOFISMSA-N. The full InChI is InChI=1S/2C28H36F3NO3S2/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/h2*7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3/t2*20?,22?,26-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 1111.46 g/mol, XLogP of 13.55, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162166008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).