methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C16H16N2O4S — CID 846267

IUPACmethyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C16H16N2O4S/c1-9-12(16(21)22-3)15(17-10(2)19)23-13(9)14(20)18-11-7-5-4-6-8-11/h4-8H,1-3H3,(H,17,19)(H,18,20)
InChIKeyNPNXZDWPLRDITN-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 846267) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID846267
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C16H16N2O4S/c1-9-12(16(21)22-3)15(17-10(2)19)23-13(9)14(20)18-11-7-5-4-6-8-11/h4-8H,1-3H3,(H,17,19)(H,18,20)
InChIKeyNPNXZDWPLRDITN-UHFFFAOYSA-N
XLogP3.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2810963
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
Ethyl 3-methyl-5-[(phenylcarbamoyl)amino]thiophene-2-carboxylate
CID 2359669
Methyl 2amino5[(3chloro4methylphenyl)carbamoyl]4methylthiophene3carboxylate (Inh 7)
CID 808903
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
5-Carbamoyl-4-methyl-2-[[(3-nitrophenyl)-oxomethyl]amino]-3-thiophenecarboxylic acid methyl ester
CID 1757274
Ethyl 5-(aminocarbonyl)-4-methyl-2-{[phenyl(phenylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2933309

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 846267) is methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is NPNXZDWPLRDITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9-12(16(21)22-3)15(17-10(2)19)23-13(9)14(20)18-11-7-5-4-6-8-11/h4-8H,1-3H3,(H,17,19)(H,18,20).
What are the key properties of methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 846267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).