2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H22N2O4S — CID 2171072

IUPAC2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC
InChIInChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyOBTRHSACGAHRDM-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.39
Rot. Bonds5

About 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 2171072) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID2171072
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC
InChIInChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyOBTRHSACGAHRDM-UHFFFAOYSA-N
XLogP3.39
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 2171072) is 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is OBTRHSACGAHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23).
What are the key properties of 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2171072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).