methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate

C20H17ClN2O4S2 — CID 1071067

IUPACmethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H17ClN2O4S2/c1-11-16(20(26)27-2)19(23-15(24)10-14-4-3-9-28-14)29-17(11)18(25)22-13-7-5-12(21)6-8-13/h3-9H,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyRAXJLEZLZFPJPS-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.99
Rot. Bonds6

About methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate

methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate (PubChem CID 1071067) has the molecular formula C20H17ClN2O4S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
PubChem CID1071067
Molecular FormulaC20H17ClN2O4S2
Molecular Weight448.95 g/mol
Exact Mass448.03
IUPAC Namemethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H17ClN2O4S2/c1-11-16(20(26)27-2)19(23-15(24)10-14-4-3-9-28-14)29-17(11)18(25)22-13-7-5-12(21)6-8-13/h3-9H,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyRAXJLEZLZFPJPS-UHFFFAOYSA-N
XLogP4.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 2amino5[(3chloro4methylphenyl)carbamoyl]4methylthiophene3carboxylate (Inh 7)
CID 808903
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1023160
4-Methyl-5-(piperidine-1-carbonyl)-2-(2-thiophen-2-yl-acetylamino)-thiophene-3-carboxylic acid methyl ester
CID 652711
5-[Anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
CID 829010
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 1130885
5-Cyclohexylcarbamoyl-4-methyl-2-(2-thiophen-2-yl-acetylamino)-thiophene-3-carboxylic acid methyl ester
CID 1131571
5-[(3-Aminoanilino)-oxomethyl]-4-methyl-2-(1-oxobutylamino)-3-thiophenecarboxylic acid methyl ester
CID 1373890
Ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 2375019
Dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5024343
Methyl 5'-(3-chlorobenzamido)-[2,3'-bithiophene]-4'-carboxylate
CID 16015196
Ethyl 2-amino-5-[(4-chlorophenyl)carbamoyl]-4-phenylthiophene-3-carboxylate
CID 168299243

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate (CID 1071067) is methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is RAXJLEZLZFPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S2/c1-11-16(20(26)27-2)19(23-15(24)10-14-4-3-9-28-14)29-17(11)18(25)22-13-7-5-12(21)6-8-13/h3-9H,10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate?
methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1071067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).