methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C15H15ClN2O3S — CID 808903

IUPACmethyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C15H15ClN2O3S/c1-7-4-5-9(6-10(7)16)18-14(19)12-8(2)11(13(17)22-12)15(20)21-3/h4-6H,17H2,1-3H3,(H,18,19)
InChIKeyBFKWJRPARVBAGW-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.64
Rot. Bonds3

About methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 808903) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID808903
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Namemethyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C15H15ClN2O3S/c1-7-4-5-9(6-10(7)16)18-14(19)12-8(2)11(13(17)22-12)15(20)21-3/h4-6H,17H2,1-3H3,(H,18,19)
InChIKeyBFKWJRPARVBAGW-UHFFFAOYSA-N
XLogP3.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 1071067
Ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5258457
Methyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1023160
Ethyl 2-({[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3118318
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
5-[Anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
CID 829010
Ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1084374
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 1130885
5-[(3-Aminoanilino)-oxomethyl]-4-methyl-2-(1-oxobutylamino)-3-thiophenecarboxylic acid methyl ester
CID 1373890
Methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2570166

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 808903) is methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C.
What is the InChIKey of methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is BFKWJRPARVBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-7-4-5-9(6-10(7)16)18-14(19)12-8(2)11(13(17)22-12)15(20)21-3/h4-6H,17H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 338.82 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 808903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).