N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H21N5OS — CID 39352187

IUPACN-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C15H21N5OS/c1-10(2)7-8-16-14(21)13-11-5-3-4-6-12(11)22-15(13)20-9-17-18-19-20/h9-10H,3-8H2,1-2H3,(H,16,21)
InChIKeyRGAFCJZPHSMRCQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.38
Rot. Bonds5

About N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 39352187) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID39352187
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC NameN-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C15H21N5OS/c1-10(2)7-8-16-14(21)13-11-5-3-4-6-12(11)22-15(13)20-9-17-18-19-20/h9-10H,3-8H2,1-2H3,(H,16,21)
InChIKeyRGAFCJZPHSMRCQ-UHFFFAOYSA-N
XLogP2.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 39352187) is N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)CCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RGAFCJZPHSMRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10(2)7-8-16-14(21)13-11-5-3-4-6-12(11)22-15(13)20-9-17-18-19-20/h9-10H,3-8H2,1-2H3,(H,16,21).
What are the key properties of N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 39352187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).