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

C16H15BrN2O4S — CID 1221975

IUPACethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C16H15BrN2O4S/c1-3-23-16(22)11-8(2)12(13(18)20)24-15(11)19-14(21)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyJNEIJDRPJLUWDM-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.35
Rot. Bonds5

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

ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 1221975) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID1221975
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Nameethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C16H15BrN2O4S/c1-3-23-16(22)11-8(2)12(13(18)20)24-15(11)19-14(21)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyJNEIJDRPJLUWDM-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

diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 1221975) is ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is JNEIJDRPJLUWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-3-23-16(22)11-8(2)12(13(18)20)24-15(11)19-14(21)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3,(H2,18,20)(H,19,21).
What are the key properties of ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-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 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1221975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).