methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate

C15H14BrNO3S — CID 114915762

IUPACmethyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(C)cc1Br
InChIInChI=1S/C15H14BrNO3S/c1-8-4-5-10(11(16)6-8)14(18)17-12-9(2)7-21-13(12)15(19)20-3/h4-7H,1-3H3,(H,17,18)
InChIKeySTGRPXTVHJAIBT-UHFFFAOYSA-N
MW368.25 g/mol
LogP4.17
Rot. Bonds3

About methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114915762) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114915762
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Namemethyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(C)cc1Br
InChIInChI=1S/C15H14BrNO3S/c1-8-4-5-10(11(16)6-8)14(18)17-12-9(2)7-21-13(12)15(19)20-3/h4-7H,1-3H3,(H,17,18)
InChIKeySTGRPXTVHJAIBT-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610456
methyl 3-[(4-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916359
methyl 3-[(2-amino-4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915566
methyl 3-[(4-chloro-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610428
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
methyl 3-[(2-amino-4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914491
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915817
3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914905
methyl 3-[(3-chloro-5-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916201
methyl 3-[(3-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915804
methyl 3-[(3-amino-5-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914531

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate (CID 114915762) is methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1ccc(C)cc1Br.
What is the InChIKey of methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is STGRPXTVHJAIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-8-4-5-10(11(16)6-8)14(18)17-12-9(2)7-21-13(12)15(19)20-3/h4-7H,1-3H3,(H,17,18).
What are the key properties of methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 368.25 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114915762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).