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

C13H14N6OS — CID 5298673

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCCC2
InChIInChI=1S/C13H14N6OS/c14-7-10-9-3-1-2-4-11(9)21-13(10)16-12(20)5-6-19-8-15-17-18-19/h8H,1-6H2,(H,16,20)
InChIKeyUWPNRRVOTWXYOT-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.51
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide (PubChem CID 5298673) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide
PubChem CID5298673
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide
SMILESN#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCCC2
InChIInChI=1S/C13H14N6OS/c14-7-10-9-3-1-2-4-11(9)21-13(10)16-12(20)5-6-19-8-15-17-18-19/h8H,1-6H2,(H,16,20)
InChIKeyUWPNRRVOTWXYOT-UHFFFAOYSA-N
XLogP1.51
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-3-(tetrazol-1-yl)propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide (CID 5298673) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide is N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide?
The InChIKey is UWPNRRVOTWXYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c14-7-10-9-3-1-2-4-11(9)21-13(10)16-12(20)5-6-19-8-15-17-18-19/h8H,1-6H2,(H,16,20).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(tetrazol-1-yl)propanamide has a molecular weight of 302.36 g/mol, XLogP of 1.51, 4 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-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 5298673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).