ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

C20H19NO4S2 — CID 1047804

IUPACethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H19NO4S2/c1-4-25-20(23)17-16(13-7-9-14(24-3)10-8-13)12(2)27-19(17)21-18(22)15-6-5-11-26-15/h5-11H,4H2,1-3H3,(H,21,22)
InChIKeyOTZVVYLHKLJRMR-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.22
Rot. Bonds6

About ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 1047804) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
PubChem CID1047804
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Nameethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H19NO4S2/c1-4-25-20(23)17-16(13-7-9-14(24-3)10-8-13)12(2)27-19(17)21-18(22)15-6-5-11-26-15/h5-11H,4H2,1-3H3,(H,21,22)
InChIKeyOTZVVYLHKLJRMR-UHFFFAOYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 23996164
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 3366736
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxamide
CID 725819
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 110503642
N-[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1348974
ethyl 5,5,7,7-tetramethyl-2-(thiophene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163954
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (CID 1047804) is ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is OTZVVYLHKLJRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-4-25-20(23)17-16(13-7-9-14(24-3)10-8-13)12(2)27-19(17)21-18(22)15-6-5-11-26-15/h5-11H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).