methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate

C17H12BrNO3S — CID 4103480

IUPACmethyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3S/c1-22-17(21)15-14(12-4-2-3-5-13(12)23-15)19-16(20)10-6-8-11(18)9-7-10/h2-9H,1H3,(H,19,20)
InChIKeySZSAZNNOXNWHGY-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.70
Rot. Bonds3

About methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 4103480) has the molecular formula C17H12BrNO3S and a molecular weight of 390.26 g/mol. Its IUPAC name is methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID4103480
Molecular FormulaC17H12BrNO3S
Molecular Weight390.26 g/mol
Exact Mass388.97
IUPAC Namemethyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3S/c1-22-17(21)15-14(12-4-2-3-5-13(12)23-15)19-16(20)10-6-8-11(18)9-7-10/h2-9H,1H3,(H,19,20)
InChIKeySZSAZNNOXNWHGY-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3388604
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 106112483
methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 3679748
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 16833634

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 4103480) is methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is SZSAZNNOXNWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3S/c1-22-17(21)15-14(12-4-2-3-5-13(12)23-15)19-16(20)10-6-8-11(18)9-7-10/h2-9H,1H3,(H,19,20).
What are the key properties of methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 390.26 g/mol, XLogP of 4.70, 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]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4103480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).