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

C20H19N5OS2 — CID 18207765

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESN#Cc1c(NC(=O)CCSc2n[nH]c(-c3ccccc3)n2)sc2c1CCCC2
InChIInChI=1S/C20H19N5OS2/c21-12-15-14-8-4-5-9-16(14)28-19(15)22-17(26)10-11-27-20-23-18(24-25-20)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,22,26)(H,23,24,25)
InChIKeyOFLWPYQSMLQNNZ-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.40
Rot. Bonds6

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 18207765) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID18207765
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESN#Cc1c(NC(=O)CCSc2n[nH]c(-c3ccccc3)n2)sc2c1CCCC2
InChIInChI=1S/C20H19N5OS2/c21-12-15-14-8-4-5-9-16(14)28-19(15)22-17(26)10-11-27-20-23-18(24-25-20)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,22,26)(H,23,24,25)
InChIKeyOFLWPYQSMLQNNZ-UHFFFAOYSA-N
XLogP4.40
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2238778
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate
CID 3921980
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416526
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3337956
3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)propanamide
CID 71900220
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)sulfanylpropanamide
CID 52772459
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
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-[(5-phenyl-1H-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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 18207765) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-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-[(5-phenyl-1H-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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is N#Cc1c(NC(=O)CCSc2n[nH]c(-c3ccccc3)n2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is OFLWPYQSMLQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c21-12-15-14-8-4-5-9-16(14)28-19(15)22-17(26)10-11-27-20-23-18(24-25-20)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,22,26)(H,23,24,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 409.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 18207765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).