4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H14BrNO3S — CID 115165537

IUPAC4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2cc(Br)cs2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-9-5-10(18-6-9)14-11(15)7-1-3-8(4-2-7)12(16)17/h5-8H,1-4H2,(H,14,15)(H,16,17)
InChIKeyOCSIHRGFPRZCCS-UHFFFAOYSA-N
MW332.22 g/mol
LogP3.34
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 115165537) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID115165537
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2cc(Br)cs2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-9-5-10(18-6-9)14-11(15)7-1-3-8(4-2-7)12(16)17/h5-8H,1-4H2,(H,14,15)(H,16,17)
InChIKeyOCSIHRGFPRZCCS-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 115165537) is 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)Nc2cc(Br)cs2)CC1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is OCSIHRGFPRZCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-9-5-10(18-6-9)14-11(15)7-1-3-8(4-2-7)12(16)17/h5-8H,1-4H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115165537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).