(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

C15H18N6OS2 — CID 9291562

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C15H18N6OS2/c1-8(23-15-19-14(17)20-21-15)12(22)18-13-10(7-16)9-5-3-2-4-6-11(9)24-13/h8H,2-6H2,1H3,(H,18,22)(H3,17,19,20,21)/t8-/m0/s1
InChIKeyRFJFUULJRPODHH-QMMMGPOBSA-N
MW362.48 g/mol
LogP2.71
Rot. Bonds4

About (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (PubChem CID 9291562) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
PubChem CID9291562
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C15H18N6OS2/c1-8(23-15-19-14(17)20-21-15)12(22)18-13-10(7-16)9-5-3-2-4-6-11(9)24-13/h8H,2-6H2,1H3,(H,18,22)(H3,17,19,20,21)/t8-/m0/s1
InChIKeyRFJFUULJRPODHH-QMMMGPOBSA-N
XLogP2.71
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 135617418
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888644
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40664878
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 78727530
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977960
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145626
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959748
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24519689
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 55422934
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41189030
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (CID 9291562) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is C[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The InChIKey is RFJFUULJRPODHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-8(23-15-19-14(17)20-21-15)12(22)18-13-10(7-16)9-5-3-2-4-6-11(9)24-13/h8H,2-6H2,1H3,(H,18,22)(H3,17,19,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide has a molecular weight of 362.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is sourced from PubChem (CID 9291562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).