ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

C15H16N2O3S — CID 1084374

IUPACethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C15H16N2O3S/c1-3-20-15(19)12-9(2)11(13(16)21-12)14(18)17-10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3,(H,17,18)
InChIKeyDVFVNLSLZADOIQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.07
Rot. Bonds4

About ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (PubChem CID 1084374) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
PubChem CID1084374
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C15H16N2O3S/c1-3-20-15(19)12-9(2)11(13(16)21-12)14(18)17-10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3,(H,17,18)
InChIKeyDVFVNLSLZADOIQ-UHFFFAOYSA-N
XLogP3.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-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 ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (CID 1084374) is ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is DVFVNLSLZADOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-20-15(19)12-9(2)11(13(16)21-12)14(18)17-10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 1084374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).