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

C14H13FN2O3S — CID 167489009

IUPACmethyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C14H13FN2O3S/c1-7-10(14(19)20-2)12(16)21-11(7)13(18)17-9-5-3-8(15)4-6-9/h3-6H,16H2,1-2H3,(H,17,18)
InChIKeyQRCRHHUPIOWOOO-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.82
Rot. Bonds3

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

methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 167489009) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID167489009
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Namemethyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C14H13FN2O3S/c1-7-10(14(19)20-2)12(16)21-11(7)13(18)17-9-5-3-8(15)4-6-9/h3-6H,16H2,1-2H3,(H,17,18)
InChIKeyQRCRHHUPIOWOOO-UHFFFAOYSA-N
XLogP2.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.82
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 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
Methyl 2amino5[(3chloro4methylphenyl)carbamoyl]4methylthiophene3carboxylate (Inh 7)
CID 808903
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873
Methyl 2-methyl-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 2808343
5-Carbamoyl-4-methyl-2-[[(3-nitrophenyl)-oxomethyl]amino]-3-thiophenecarboxylic acid methyl ester
CID 1757274
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
2-(2-Fluoro-4-iodophenylamino)-5,5-dimethyl-8-oxo-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxylic acid ethyl ester
CID 57403743

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 167489009) is methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is QRCRHHUPIOWOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-7-10(14(19)20-2)12(16)21-11(7)13(18)17-9-5-3-8(15)4-6-9/h3-6H,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.82, 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-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 167489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).