N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H17NO2S — CID 969593

IUPACN-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(NC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C16H17NO2S/c1-19-12-6-4-5-11(9-12)17-16(18)14-10-20-15-8-3-2-7-13(14)15/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyHBMDVBUCKJGLSI-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.89
Rot. Bonds3

About N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 969593) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID969593
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC NameN-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(NC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C16H17NO2S/c1-19-12-6-4-5-11(9-12)17-16(18)14-10-20-15-8-3-2-7-13(14)15/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyHBMDVBUCKJGLSI-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 969593) is N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc(NC(=O)c2csc3c2CCCC3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HBMDVBUCKJGLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-12-6-4-5-11(9-12)17-16(18)14-10-20-15-8-3-2-7-13(14)15/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,18).
What are the key properties of N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 287.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 969593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).