[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

C17H18N2O7S — CID 2527216

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C17H18N2O7S/c1-23-11-6-9(7-12(24-2)14(11)25-3)17(22)26-8-13(20)19-16-10(15(18)21)4-5-27-16/h4-7H,8H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyQMPAFEQKRJJCLB-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.67
Rot. Bonds8

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 2527216) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID2527216
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C17H18N2O7S/c1-23-11-6-9(7-12(24-2)14(11)25-3)17(22)26-8-13(20)19-16-10(15(18)21)4-5-27-16/h4-7H,8H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyQMPAFEQKRJJCLB-UHFFFAOYSA-N
XLogP1.67
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate 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-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 2527216) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is QMPAFEQKRJJCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-23-11-6-9(7-12(24-2)14(11)25-3)17(22)26-8-13(20)19-16-10(15(18)21)4-5-27-16/h4-7H,8H2,1-3H3,(H2,18,21)(H,19,20).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 394.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2527216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).