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

C28H36F3NO3S2 — CID 157318408

IUPAC1-(4-ethylsulfonylphenyl)-3-[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(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
InChIInChI=1S/C28H36F3NO3S2/c1-4-37(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/h7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3
InChIKeyLCAGAKBTAQIPLH-UHFFFAOYSA-N
MW555.73 g/mol
LogP6.78
Rot. Bonds9

About 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-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one (PubChem CID 157318408) has the molecular formula C28H36F3NO3S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-3-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]propan-2-one
PubChem CID157318408
Molecular FormulaC28H36F3NO3S2
Molecular Weight555.73 g/mol
Exact Mass555.21
IUPAC Name1-(4-ethylsulfonylphenyl)-3-[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(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
InChIInChI=1S/C28H36F3NO3S2/c1-4-37(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/h7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3
InChIKeyLCAGAKBTAQIPLH-UHFFFAOYSA-N
XLogP6.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc(CC(=O)Cc2cc3c(s2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.
What is the InChIKey of 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?
The InChIKey is LCAGAKBTAQIPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3NO3S2/c1-4-37(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/h7-8,11-12,14,18,20,22,26H,4-6,9-10,13,15-17H2,1-3H3.
What are the key properties of 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-[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 555.73 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157318408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).