6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H17N5OS — CID 6464715

IUPAC6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3cccc(-c4nn[nH]n4)c3)csc2C1
InChIInChI=1S/C17H17N5OS/c1-10-5-6-13-14(9-24-15(13)7-10)17(23)18-12-4-2-3-11(8-12)16-19-21-22-20-16/h2-4,8-10H,5-7H2,1H3,(H,18,23)(H,19,20,21,22)
InChIKeySWUIXMKMPSGZMS-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.31
Rot. Bonds3

About 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6464715) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6464715
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3cccc(-c4nn[nH]n4)c3)csc2C1
InChIInChI=1S/C17H17N5OS/c1-10-5-6-13-14(9-24-15(13)7-10)17(23)18-12-4-2-3-11(8-12)16-19-21-22-20-16/h2-4,8-10H,5-7H2,1H3,(H,18,23)(H,19,20,21,22)
InChIKeySWUIXMKMPSGZMS-UHFFFAOYSA-N
XLogP3.31
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6464715) is 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)Nc3cccc(-c4nn[nH]n4)c3)csc2C1.
What is the InChIKey of 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SWUIXMKMPSGZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-10-5-6-13-14(9-24-15(13)7-10)17(23)18-12-4-2-3-11(8-12)16-19-21-22-20-16/h2-4,8-10H,5-7H2,1H3,(H,18,23)(H,19,20,21,22).
What are the key properties of 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6464715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).