5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

C13H14N2O2S2 — CID 55144833

IUPAC5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESCc1ncc(CN2CCc3sccc3C2C(=O)O)s1
InChIInChI=1S/C13H14N2O2S2/c1-8-14-6-9(19-8)7-15-4-2-11-10(3-5-18-11)12(15)13(16)17/h3,5-6,12H,2,4,7H2,1H3,(H,16,17)
InChIKeyPYFGCOCSBQLJQR-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.70
Rot. Bonds3

About 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 55144833) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID55144833
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESCc1ncc(CN2CCc3sccc3C2C(=O)O)s1
InChIInChI=1S/C13H14N2O2S2/c1-8-14-6-9(19-8)7-15-4-2-11-10(3-5-18-11)12(15)13(16)17/h3,5-6,12H,2,4,7H2,1H3,(H,16,17)
InChIKeyPYFGCOCSBQLJQR-UHFFFAOYSA-N
XLogP2.70
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 55144833) is 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is Cc1ncc(CN2CCc3sccc3C2C(=O)O)s1.
What is the InChIKey of 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is PYFGCOCSBQLJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-8-14-6-9(19-8)7-15-4-2-11-10(3-5-18-11)12(15)13(16)17/h3,5-6,12H,2,4,7H2,1H3,(H,16,17).
What are the key properties of 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 55144833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).