(2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

C14H8Cl2O4S — CID 54582008

IUPAC(2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(c1cccs1)c1cc2c(c(Cl)c1Cl)O[C@H](C(=O)O)C2
InChIInChI=1S/C14H8Cl2O4S/c15-10-7(12(17)9-2-1-3-21-9)4-6-5-8(14(18)19)20-13(6)11(10)16/h1-4,8H,5H2,(H,18,19)/t8-/m0/s1
InChIKeyALLLEKJCUDAZJR-QMMMGPOBSA-N
MW343.19 g/mol
LogP3.67
Rot. Bonds3

About (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

(2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 54582008) has the molecular formula C14H8Cl2O4S and a molecular weight of 343.19 g/mol. Its IUPAC name is (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID54582008
Molecular FormulaC14H8Cl2O4S
Molecular Weight343.19 g/mol
Exact Mass341.95
IUPAC Name(2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(c1cccs1)c1cc2c(c(Cl)c1Cl)O[C@H](C(=O)O)C2
InChIInChI=1S/C14H8Cl2O4S/c15-10-7(12(17)9-2-1-3-21-9)4-6-5-8(14(18)19)20-13(6)11(10)16/h1-4,8H,5H2,(H,18,19)/t8-/m0/s1
InChIKeyALLLEKJCUDAZJR-QMMMGPOBSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 54582008) is (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is O=C(c1cccs1)c1cc2c(c(Cl)c1Cl)O[C@H](C(=O)O)C2.
What is the InChIKey of (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is ALLLEKJCUDAZJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H8Cl2O4S/c15-10-7(12(17)9-2-1-3-21-9)4-6-5-8(14(18)19)20-13(6)11(10)16/h1-4,8H,5H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
(2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 343.19 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 54582008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).