ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

C22H21NO4S2 — CID 1008698

IUPACethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ccccc1
InChIInChI=1S/C22H21NO4S2/c1-3-27-22(25)20-18(15-9-11-16(26-2)12-10-15)13-29-21(20)23-19(24)14-28-17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3,(H,23,24)
InChIKeyWITBRHUYBFKPOL-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.33
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 1008698) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID1008698
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ccccc1
InChIInChI=1S/C22H21NO4S2/c1-3-27-22(25)20-18(15-9-11-16(26-2)12-10-15)13-29-21(20)23-19(24)14-28-17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3,(H,23,24)
InChIKeyWITBRHUYBFKPOL-UHFFFAOYSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 1008698) is ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ccccc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is WITBRHUYBFKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-3-27-22(25)20-18(15-9-11-16(26-2)12-10-15)13-29-21(20)23-19(24)14-28-17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1008698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).