ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate

C16H15BrN2O4S — CID 7521196

IUPACethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2Br)c(C(N)=O)c1C
InChIInChI=1S/C16H15BrN2O4S/c1-3-23-16(22)12-8(2)11(13(18)20)15(24-12)19-14(21)9-6-4-5-7-10(9)17/h4-7H,3H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyZIQXZHJNGLFRIO-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.35
Rot. Bonds5

About ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate

ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate (PubChem CID 7521196) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
PubChem CID7521196
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Nameethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2Br)c(C(N)=O)c1C
InChIInChI=1S/C16H15BrN2O4S/c1-3-23-16(22)12-8(2)11(13(18)20)15(24-12)19-14(21)9-6-4-5-7-10(9)17/h4-7H,3H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyZIQXZHJNGLFRIO-UHFFFAOYSA-N
XLogP3.35
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-carbamoyl-5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7521227
2-[(2-bromobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 1021509
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1219793
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834
ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521205
propan-2-yl 4-carbamoyl-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxylate
CID 1009060
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate (CID 7521196) is ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccccc2Br)c(C(N)=O)c1C.
What is the InChIKey of ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The InChIKey is ZIQXZHJNGLFRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-3-23-16(22)12-8(2)11(13(18)20)15(24-12)19-14(21)9-6-4-5-7-10(9)17/h4-7H,3H2,1-2H3,(H2,18,20)(H,19,21).
What are the key properties of ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7521196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).