2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H14F3N3OS2 — CID 30103991

IUPAC2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H]1CCCCNC1=O
InChIInChI=1S/C17H14F3N3OS2/c18-17(19,20)11-8-12(13-5-3-7-25-13)23-16(10(11)9-21)26-14-4-1-2-6-22-15(14)24/h3,5,7-8,14H,1-2,4,6H2,(H,22,24)/t14-/m0/s1
InChIKeyUMROFMVETAWLNN-AWEZNQCLSA-N
MW397.45 g/mol
LogP4.46
Rot. Bonds3

About 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 30103991) has the molecular formula C17H14F3N3OS2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID30103991
Molecular FormulaC17H14F3N3OS2
Molecular Weight397.45 g/mol
Exact Mass397.05
IUPAC Name2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H]1CCCCNC1=O
InChIInChI=1S/C17H14F3N3OS2/c18-17(19,20)11-8-12(13-5-3-7-25-13)23-16(10(11)9-21)26-14-4-1-2-6-22-15(14)24/h3,5,7-8,14H,1-2,4,6H2,(H,22,24)/t14-/m0/s1
InChIKeyUMROFMVETAWLNN-AWEZNQCLSA-N
XLogP4.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2942865
2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 15325355
2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 7484723
2-(2-aminophenyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726264
2-(dimethylamino)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726258
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4196410
2-(propan-2-ylamino)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726259
2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18833286
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 1002420
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24500982
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 30103991) is 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H]1CCCCNC1=O.
What is the InChIKey of 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UMROFMVETAWLNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F3N3OS2/c18-17(19,20)11-8-12(13-5-3-7-25-13)23-16(10(11)9-21)26-14-4-1-2-6-22-15(14)24/h3,5,7-8,14H,1-2,4,6H2,(H,22,24)/t14-/m0/s1.
What are the key properties of 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 397.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 30103991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).