methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21NO5S — CID 1283062

IUPACmethyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CCCC2
InChIInChI=1S/C19H21NO5S/c1-23-12-8-6-9-13(24-2)16(12)17(21)20-18-15(19(22)25-3)11-7-4-5-10-14(11)26-18/h6,8-9H,4-5,7,10H2,1-3H3,(H,20,21)
InChIKeyPJUFIBPDJRVJBQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1283062) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1283062
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CCCC2
InChIInChI=1S/C19H21NO5S/c1-23-12-8-6-9-13(24-2)16(12)17(21)20-18-15(19(22)25-3)11-7-4-5-10-14(11)26-18/h6,8-9H,4-5,7,10H2,1-3H3,(H,20,21)
InChIKeyPJUFIBPDJRVJBQ-UHFFFAOYSA-N
XLogP3.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1283062) is methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PJUFIBPDJRVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-23-12-8-6-9-13(24-2)16(12)17(21)20-18-15(19(22)25-3)11-7-4-5-10-14(11)26-18/h6,8-9H,4-5,7,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1283062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).