2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid

C12H11NO2S2 — CID 7131406

IUPAC2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
SMILESO=C(O)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C12H11NO2S2/c14-12(15)10-8-3-6-16-7-9(8)17-11(10)13-4-1-2-5-13/h1-2,4-5H,3,6-7H2,(H,14,15)
InChIKeyVVRYUMXCFLDGRE-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.03
Rot. Bonds2

About 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid

2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid (PubChem CID 7131406) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid.

Molecular Properties

Compound Name2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
PubChem CID7131406
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
SMILESO=C(O)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C12H11NO2S2/c14-12(15)10-8-3-6-16-7-9(8)17-11(10)13-4-1-2-5-13/h1-2,4-5H,3,6-7H2,(H,14,15)
InChIKeyVVRYUMXCFLDGRE-UHFFFAOYSA-N
XLogP3.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-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 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
The IUPAC name of 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid (CID 7131406) is 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid.
What is the SMILES notation for 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
The canonical SMILES for 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid is O=C(O)c1c(-n2cccc2)sc2c1CCSC2.
What is the InChIKey of 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
The InChIKey is VVRYUMXCFLDGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c14-12(15)10-8-3-6-16-7-9(8)17-11(10)13-4-1-2-5-13/h1-2,4-5H,3,6-7H2,(H,14,15).
What are the key properties of 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid is sourced from PubChem (CID 7131406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).