2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C15H13BrO2S — CID 114748348

IUPAC2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(Br)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C15H13BrO2S/c16-14-13(15(17)18)11-7-6-10(8-12(11)19-14)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKeyZHTDLKSJDOTPRD-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.48
Rot. Bonds2

About 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 114748348) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID114748348
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(Br)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C15H13BrO2S/c16-14-13(15(17)18)11-7-6-10(8-12(11)19-14)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKeyZHTDLKSJDOTPRD-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4104845
methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970183
methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1007800
2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 82374905
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
trans-(1R,2R)-2-[[(6S)-3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1270349
ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71670366
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
ethyl 2-(2-bromobutanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71300044

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 114748348) is 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(Br)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZHTDLKSJDOTPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-14-13(15(17)18)11-7-6-10(8-12(11)19-14)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18).
What are the key properties of 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 337.24 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 114748348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).