2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide

C27H35F3N2O3S2 — CID 155005555

IUPAC2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
InChIInChI=1S/C27H35F3N2O3S2/c1-4-37(34,35)22-11-7-18(8-12-22)13-23(33)31-24-14-20-16-32(25(17(2)3)26(20)36-24)15-19-5-9-21(10-6-19)27(28,29)30/h7-8,11-12,14,17,19,21,25H,4-6,9-10,13,15-16H2,1-3H3,(H,31,33)/t19?,21?,25-/m1/s1
InChIKeyULKLETNQLQFNKB-BPOAOHNVSA-N
MW556.72 g/mol
LogP6.60
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide (PubChem CID 155005555) has the molecular formula C27H35F3N2O3S2 and a molecular weight of 556.72 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
PubChem CID155005555
Molecular FormulaC27H35F3N2O3S2
Molecular Weight556.72 g/mol
Exact Mass556.20
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
InChIInChI=1S/C27H35F3N2O3S2/c1-4-37(34,35)22-11-7-18(8-12-22)13-23(33)31-24-14-20-16-32(25(17(2)3)26(20)36-24)15-19-5-9-21(10-6-19)27(28,29)30/h7-8,11-12,14,17,19,21,25H,4-6,9-10,13,15-16H2,1-3H3,(H,31,33)/t19?,21?,25-/m1/s1
InChIKeyULKLETNQLQFNKB-BPOAOHNVSA-N
XLogP6.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide (CID 155005555) is 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc3c(s2)[C@@H](C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?
The InChIKey is ULKLETNQLQFNKB-BPOAOHNVSA-N. The full InChI is InChI=1S/C27H35F3N2O3S2/c1-4-37(34,35)22-11-7-18(8-12-22)13-23(33)31-24-14-20-16-32(25(17(2)3)26(20)36-24)15-19-5-9-21(10-6-19)27(28,29)30/h7-8,11-12,14,17,19,21,25H,4-6,9-10,13,15-16H2,1-3H3,(H,31,33)/t19?,21?,25-/m1/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide has a molecular weight of 556.72 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide is sourced from PubChem (CID 155005555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).