7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid

C9H4BrClO2S — CID 67185912

IUPAC7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)ccc(Br)c2s1
InChIInChI=1S/C9H4BrClO2S/c10-5-1-2-6(11)4-3-7(9(12)13)14-8(4)5/h1-3H,(H,12,13)
InChIKeyXDPGOSLQDYNRDQ-UHFFFAOYSA-N
MW291.55 g/mol
LogP4.02
Rot. Bonds1

About 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid

7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 67185912) has the molecular formula C9H4BrClO2S and a molecular weight of 291.55 g/mol. Its IUPAC name is 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID67185912
Molecular FormulaC9H4BrClO2S
Molecular Weight291.55 g/mol
Exact Mass289.88
IUPAC Name7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)ccc(Br)c2s1
InChIInChI=1S/C9H4BrClO2S/c10-5-1-2-6(11)4-3-7(9(12)13)14-8(4)5/h1-3H,(H,12,13)
InChIKeyXDPGOSLQDYNRDQ-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid
CID 22721627
4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid
CID 131192770
4-bromo-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 22474090
6-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
CID 71417897
6-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 121427356
2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
CID 131119298
4,7-dibromo-2-chloro-1-benzothiophene
CID 131145781
7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
CID 82374560
7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444652
4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 82391154
8-bromo-5-chloronaphthalene-1-carboxylic acid
CID 170119211

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid (CID 67185912) is 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(Cl)ccc(Br)c2s1.
What is the InChIKey of 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is XDPGOSLQDYNRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClO2S/c10-5-1-2-6(11)4-3-7(9(12)13)14-8(4)5/h1-3H,(H,12,13).
What are the key properties of 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid?
7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 291.55 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 67185912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).