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

C15H13BrFNO3S — CID 51217328

IUPACethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(F)ccc2Br)cc1C
InChIInChI=1S/C15H13BrFNO3S/c1-3-21-15(20)13-8(2)6-12(22-13)18-14(19)10-7-9(17)4-5-11(10)16/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeySXPCGOPXQUVAHA-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.39
Rot. Bonds4

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

ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 51217328) has the molecular formula C15H13BrFNO3S and a molecular weight of 386.24 g/mol. Its IUPAC name is ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID51217328
Molecular FormulaC15H13BrFNO3S
Molecular Weight386.24 g/mol
Exact Mass384.98
IUPAC Nameethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(F)ccc2Br)cc1C
InChIInChI=1S/C15H13BrFNO3S/c1-3-21-15(20)13-8(2)6-12(22-13)18-14(19)10-7-9(17)4-5-11(10)16/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeySXPCGOPXQUVAHA-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 51146239
5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16772744
5-[(2-bromo-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16772531
ethyl 5-[(5-chlorofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406103
ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406975
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
5-[(2,5-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 24701855
ethyl 3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylate
CID 43406104
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate
CID 63399083
ethyl 5-[[4-(difluoromethoxy)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4813440

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 51217328) is ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(F)ccc2Br)cc1C.
What is the InChIKey of ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is SXPCGOPXQUVAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3S/c1-3-21-15(20)13-8(2)6-12(22-13)18-14(19)10-7-9(17)4-5-11(10)16/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 386.24 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 51217328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).