ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate

C15H16N2O3S — CID 79610647

IUPACethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(C(N)=O)cs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-20-15(19)10-3-5-12(6-4-10)17-8-13-7-11(9-21-13)14(16)18/h3-7,9,17H,2,8H2,1H3,(H2,16,18)
InChIKeyBSEITXJKAMVJEA-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.64
Rot. Bonds6

About ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate

ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate (PubChem CID 79610647) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
PubChem CID79610647
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(C(N)=O)cs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-20-15(19)10-3-5-12(6-4-10)17-8-13-7-11(9-21-13)14(16)18/h3-7,9,17H,2,8H2,1H3,(H2,16,18)
InChIKeyBSEITXJKAMVJEA-UHFFFAOYSA-N
XLogP2.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
5-[(3,4-dimethylanilino)methyl]thiophene-3-carboxamide
CID 79605741
5-[[4-(methanesulfonamido)anilino]methyl]thiophene-3-carboxamide
CID 79611666
5-[(3-ethylanilino)methyl]thiophene-3-carboxamide
CID 79606559
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
CID 66387124
5-[(3-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79614000
5-[(3-fluoro-4-hydroxyanilino)methyl]thiophene-3-carboxamide
CID 79614134
5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide
CID 114261938
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate (CID 79610647) is ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(C(N)=O)cs2)cc1.
What is the InChIKey of ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
The InChIKey is BSEITXJKAMVJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-20-15(19)10-3-5-12(6-4-10)17-8-13-7-11(9-21-13)14(16)18/h3-7,9,17H,2,8H2,1H3,(H2,16,18).
What are the key properties of ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 79610647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).