5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid

C17H16BrNO3S — CID 76900864

IUPAC5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(Br)cc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H16BrNO3S/c1-9-11-4-2-3-5-14(11)23-16(9)19-15(20)12-7-6-10(18)8-13(12)17(21)22/h6-8H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyWVSVDXCEKYOHML-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.65
Rot. Bonds3

About 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid

5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid (PubChem CID 76900864) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
PubChem CID76900864
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(Br)cc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H16BrNO3S/c1-9-11-4-2-3-5-14(11)23-16(9)19-15(20)12-7-6-10(18)8-13(12)17(21)22/h6-8H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyWVSVDXCEKYOHML-UHFFFAOYSA-N
XLogP4.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dimethyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrole-3-carboxamide
CID 170900061
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051471
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051461
2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid
CID 119186566
(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
CID 119334898
methyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17343372
2-[(4-bromo-2-chlorobenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 63616323
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17343368
4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 18829743

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid (CID 76900864) is 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid is Cc1c(NC(=O)c2ccc(Br)cc2C(=O)O)sc2c1CCCC2.
What is the InChIKey of 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The InChIKey is WVSVDXCEKYOHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-9-11-4-2-3-5-14(11)23-16(9)19-15(20)12-7-6-10(18)8-13(12)17(21)22/h6-8H,2-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid has a molecular weight of 394.29 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 76900864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).