ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

C16H16BrNO4S — CID 51146239

IUPACethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(OC)ccc2Br)cc1C
InChIInChI=1S/C16H16BrNO4S/c1-4-22-16(20)14-9(2)7-13(23-14)18-15(19)11-8-10(21-3)5-6-12(11)17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyIRDQGYCONQYVOR-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.26
Rot. Bonds5

About ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 51146239) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID51146239
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Nameethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(OC)ccc2Br)cc1C
InChIInChI=1S/C16H16BrNO4S/c1-4-22-16(20)14-9(2)7-13(23-14)18-15(19)11-8-10(21-3)5-6-12(11)17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyIRDQGYCONQYVOR-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 51217328
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51146296
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-[(5-chlorofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406103
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 5-[[4-(difluoromethoxy)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4813440
ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406975
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl 5-[(6-methoxypyridine-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 134015968
ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 2340402
N-(3-amino-2,6-dimethylphenyl)-2-bromo-5-methoxybenzamide
CID 24703033

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 51146239) is ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(OC)ccc2Br)cc1C.
What is the InChIKey of ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is IRDQGYCONQYVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-4-22-16(20)14-9(2)7-13(23-14)18-15(19)11-8-10(21-3)5-6-12(11)17/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 51146239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).