N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

C17H20N6OS2 — CID 654553

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2nnnn2C2CCCC2)sc2c1CCCC2
InChIInChI=1S/C17H20N6OS2/c18-9-13-12-7-3-4-8-14(12)26-16(13)19-15(24)10-25-17-20-21-22-23(17)11-5-1-2-6-11/h11H,1-8,10H2,(H,19,24)
InChIKeyWQRUBIYBUXSJHS-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.33
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (PubChem CID 654553) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
PubChem CID654553
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2nnnn2C2CCCC2)sc2c1CCCC2
InChIInChI=1S/C17H20N6OS2/c18-9-13-12-7-3-4-8-14(12)26-16(13)19-15(24)10-25-17-20-21-22-23(17)11-5-1-2-6-11/h11H,1-8,10H2,(H,19,24)
InChIKeyWQRUBIYBUXSJHS-UHFFFAOYSA-N
XLogP3.33
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide (CID 654553) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is N#Cc1c(NC(=O)CSc2nnnn2C2CCCC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is WQRUBIYBUXSJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS2/c18-9-13-12-7-3-4-8-14(12)26-16(13)19-15(24)10-25-17-20-21-22-23(17)11-5-1-2-6-11/h11H,1-8,10H2,(H,19,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 388.52 g/mol, XLogP of 3.33, 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)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 654553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).