N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide

C17H16N6OS2 — CID 9128315

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCn2nnc(-c3ccsc3)n2)sc2c1CCCC2
InChIInChI=1S/C17H16N6OS2/c18-9-13-12-3-1-2-4-14(12)26-17(13)19-15(24)5-7-23-21-16(20-22-23)11-6-8-25-10-11/h6,8,10H,1-5,7H2,(H,19,24)
InChIKeyQBSAHCOZELLJMG-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.24
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide (PubChem CID 9128315) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide
PubChem CID9128315
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCn2nnc(-c3ccsc3)n2)sc2c1CCCC2
InChIInChI=1S/C17H16N6OS2/c18-9-13-12-3-1-2-4-14(12)26-17(13)19-15(24)5-7-23-21-16(20-22-23)11-6-8-25-10-11/h6,8,10H,1-5,7H2,(H,19,24)
InChIKeyQBSAHCOZELLJMG-UHFFFAOYSA-N
XLogP3.24
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide
CID 9044148
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
CID 112798733
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 5131645
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 55504345
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide
CID 55499106
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 71939552
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2406462

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide (CID 9128315) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide is N#Cc1c(NC(=O)CCn2nnc(-c3ccsc3)n2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide?
The InChIKey is QBSAHCOZELLJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c18-9-13-12-3-1-2-4-14(12)26-17(13)19-15(24)5-7-23-21-16(20-22-23)11-6-8-25-10-11/h6,8,10H,1-5,7H2,(H,19,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-thiophen-3-yltetrazol-2-yl)propanamide has a molecular weight of 384.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-thiophen-3-yltetrazol-2-yl)propanamide is sourced from PubChem (CID 9128315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).