ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate

C18H14BrNO3S — CID 1291201

IUPACethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2ccccc12
InChIInChI=1S/C18H14BrNO3S/c1-2-23-18(22)15-12-8-4-6-10-14(12)24-17(15)20-16(21)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3,(H,20,21)
InChIKeyVRCLTPAVCGIKES-UHFFFAOYSA-N
MW404.29 g/mol
LogP5.09
Rot. Bonds4

About ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate

ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 1291201) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID1291201
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC Nameethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2ccccc12
InChIInChI=1S/C18H14BrNO3S/c1-2-23-18(22)15-12-8-4-6-10-14(12)24-17(15)20-16(21)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3,(H,20,21)
InChIKeyVRCLTPAVCGIKES-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4098664
ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521196
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
2-[(2-bromobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 1021509
ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673259
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82876245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate (CID 1291201) is ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2ccccc12.
What is the InChIKey of ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is VRCLTPAVCGIKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c1-2-23-18(22)15-12-8-4-6-10-14(12)24-17(15)20-16(21)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 404.29 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1291201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).