2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H22N2O3S — CID 4042130

IUPAC2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-24-13-9-6-12(7-10-13)8-11-16(22)21-19-17(18(20)23)14-4-2-3-5-15(14)25-19/h6-7,9-10H,2-5,8,11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyZZWZWOICWNQYRM-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.31
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4042130) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4042130
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-24-13-9-6-12(7-10-13)8-11-16(22)21-19-17(18(20)23)14-4-2-3-5-15(14)25-19/h6-7,9-10H,2-5,8,11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyZZWZWOICWNQYRM-UHFFFAOYSA-N
XLogP3.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4042130) is 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZZWZWOICWNQYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-24-13-9-6-12(7-10-13)8-11-16(22)21-19-17(18(20)23)14-4-2-3-5-15(14)25-19/h6-7,9-10H,2-5,8,11H2,1H3,(H2,20,23)(H,21,22).
What are the key properties of 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4042130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).