2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid

C10H11NO3S — CID 22382510

IUPAC2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESNC(=O)C1SC2C=CC=CC2C1C(=O)O
InChIInChI=1S/C10H11NO3S/c11-9(12)8-7(10(13)14)5-3-1-2-4-6(5)15-8/h1-8H,(H2,11,12)(H,13,14)
InChIKeyGYUFPBGTWKLHKP-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.40
Rot. Bonds2

About 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid

2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 22382510) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID22382510
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESNC(=O)C1SC2C=CC=CC2C1C(=O)O
InChIInChI=1S/C10H11NO3S/c11-9(12)8-7(10(13)14)5-3-1-2-4-6(5)15-8/h1-8H,(H2,11,12)(H,13,14)
InChIKeyGYUFPBGTWKLHKP-UHFFFAOYSA-N
XLogP0.40
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 22382510) is 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid is NC(=O)C1SC2C=CC=CC2C1C(=O)O.
What is the InChIKey of 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is GYUFPBGTWKLHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-9(12)8-7(10(13)14)5-3-1-2-4-6(5)15-8/h1-8H,(H2,11,12)(H,13,14).
What are the key properties of 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 225.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 22382510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).