ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C23H18ClNO5S — CID 19241025

IUPACethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H18ClNO5S/c1-3-29-23(27)20-17(13-4-7-16(28-2)8-5-13)12-31-22(20)25-21(26)19-11-14-10-15(24)6-9-18(14)30-19/h4-12H,3H2,1-2H3,(H,25,26)
InChIKeySINDCNJXQLHGSW-UHFFFAOYSA-N
MW455.92 g/mol
LogP6.25
Rot. Bonds6

About ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 19241025) has the molecular formula C23H18ClNO5S and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID19241025
Molecular FormulaC23H18ClNO5S
Molecular Weight455.92 g/mol
Exact Mass455.06
IUPAC Nameethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H18ClNO5S/c1-3-29-23(27)20-17(13-4-7-16(28-2)8-5-13)12-31-22(20)25-21(26)19-11-14-10-15(24)6-9-18(14)30-19/h4-12H,3H2,1-2H3,(H,25,26)
InChIKeySINDCNJXQLHGSW-UHFFFAOYSA-N
XLogP6.25
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-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

Related Compounds

ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 16649000
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241021
ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19187588
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18876068
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
ethyl 2-[(2-acetyloxy-5-chlorophenyl)methylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 23995390
ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19225442
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 994819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 19241025) is ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is SINDCNJXQLHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5S/c1-3-29-23(27)20-17(13-4-7-16(28-2)8-5-13)12-31-22(20)25-21(26)19-11-14-10-15(24)6-9-18(14)30-19/h4-12H,3H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 455.92 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19241025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).