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

C14H12BrNO3S — CID 114915742

IUPACmethyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c1-8-7-20-12(14(18)19-2)11(8)16-13(17)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)
InChIKeyKVFLDHOYTFVMPC-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.86
Rot. Bonds3

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

methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114915742) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114915742
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Namemethyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c1-8-7-20-12(14(18)19-2)11(8)16-13(17)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)
InChIKeyKVFLDHOYTFVMPC-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 3-[(4-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916359
methyl 3-[(3-amino-5-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914531
methyl 3-[(2-amino-4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915566
methyl 4-methyl-3-[(6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate
CID 114916262
methyl 3-[(3-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915804
methyl 3-[(2-bromo-4-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915762
methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914534
methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610456
methyl 3-[(4-chloro-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610428
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-[(3-chloro-5-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916201
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate (CID 114915742) is methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is KVFLDHOYTFVMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-8-7-20-12(14(18)19-2)11(8)16-13(17)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17).
What are the key properties of methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate 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 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114915742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).