N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H23N5OS2 — CID 46683857

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESN#Cc1c(NC(=O)CCSc2nnc(C3CC3)n2C2CC2)sc2c1CCCC2
InChIInChI=1S/C20H23N5OS2/c21-11-15-14-3-1-2-4-16(14)28-19(15)22-17(26)9-10-27-20-24-23-18(12-5-6-12)25(20)13-7-8-13/h12-13H,1-10H2,(H,22,26)
InChIKeyVZJQMTFBKSCLFV-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.42
Rot. Bonds7

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46683857) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46683857
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESN#Cc1c(NC(=O)CCSc2nnc(C3CC3)n2C2CC2)sc2c1CCCC2
InChIInChI=1S/C20H23N5OS2/c21-11-15-14-3-1-2-4-16(14)28-19(15)22-17(26)9-10-27-20-24-23-18(12-5-6-12)25(20)13-7-8-13/h12-13H,1-10H2,(H,22,26)
InChIKeyVZJQMTFBKSCLFV-UHFFFAOYSA-N
XLogP4.42
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27629140
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683995
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586338
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16585831
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46582931
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2406698
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9347261
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
(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
4-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53294163
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 46683992

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46683857) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is N#Cc1c(NC(=O)CCSc2nnc(C3CC3)n2C2CC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VZJQMTFBKSCLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c21-11-15-14-3-1-2-4-16(14)28-19(15)22-17(26)9-10-27-20-24-23-18(12-5-6-12)25(20)13-7-8-13/h12-13H,1-10H2,(H,22,26).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 413.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46683857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).