methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate

C14H12BrNO3S — CID 43623715

IUPACmethyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO3S/c1-8-3-4-11(10(5-8)14(18)19-2)16-13(17)9-6-12(15)20-7-9/h3-7H,1-2H3,(H,16,17)
InChIKeySCCUTCPXTISCFO-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.86
Rot. Bonds3

About methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate

methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate (PubChem CID 43623715) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate
PubChem CID43623715
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Namemethyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO3S/c1-8-3-4-11(10(5-8)14(18)19-2)16-13(17)9-6-12(15)20-7-9/h3-7H,1-2H3,(H,16,17)
InChIKeySCCUTCPXTISCFO-UHFFFAOYSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-chlorobenzoate
CID 47249749
5-bromo-N-(2-fluoro-4-methylphenyl)thiophene-3-carboxamide
CID 43424569
5-bromo-N-(2-chloro-4-methylphenyl)thiophene-3-carboxamide
CID 43424548
methyl 5-methyl-2-[(5-methylfuran-3-carbonyl)amino]benzoate
CID 114822092
methyl 2-[(5-hydroxypyridine-3-carbonyl)amino]-5-methylbenzoate
CID 63849862
methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate
CID 78948985
5-bromo-N-(2-bromo-5-methoxyphenyl)thiophene-3-carboxamide
CID 62415455
5-bromo-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 43424527
5-bromo-N-[2-methyl-5-(methylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 39134325
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
methyl 2-[(2-chlorofuran-3-carbonyl)amino]-5-methylbenzoate
CID 106685894
methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate
CID 71936390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate (CID 43623715) is methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)c1csc(Br)c1.
What is the InChIKey of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate?
The InChIKey is SCCUTCPXTISCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-8-3-4-11(10(5-8)14(18)19-2)16-13(17)9-6-12(15)20-7-9/h3-7H,1-2H3,(H,16,17).
What are the key properties of methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate?
methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate has a molecular weight of 354.23 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate is sourced from PubChem (CID 43623715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).