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

C16H18N2O2S — CID 722858

IUPAC2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)
InChIKeyZVCHKLYMJWMDHO-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.47
Rot. Bonds3

About 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 722858) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID722858
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(N)sc3c2CCCC3)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)
InChIKeyZVCHKLYMJWMDHO-UHFFFAOYSA-N
XLogP3.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 722858) is 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(N)sc3c2CCCC3)cc1.
What is the InChIKey of 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZVCHKLYMJWMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 722858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).