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

C13H14N2O2S2 — CID 55010386

IUPAC4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1c2ccsc2CCN1Cc1csc(C(=O)O)n1
InChIInChI=1S/C13H14N2O2S2/c1-8-10-3-5-18-11(10)2-4-15(8)6-9-7-19-12(14-9)13(16)17/h3,5,7-8H,2,4,6H2,1H3,(H,16,17)
InChIKeyBWODHOZVJUQRPS-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.02
Rot. Bonds3

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

4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 55010386) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID55010386
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1c2ccsc2CCN1Cc1csc(C(=O)O)n1
InChIInChI=1S/C13H14N2O2S2/c1-8-10-3-5-18-11(10)2-4-15(8)6-9-7-19-12(14-9)13(16)17/h3,5,7-8H,2,4,6H2,1H3,(H,16,17)
InChIKeyBWODHOZVJUQRPS-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 55010386) is 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid is CC1c2ccsc2CCN1Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is BWODHOZVJUQRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-8-10-3-5-18-11(10)2-4-15(8)6-9-7-19-12(14-9)13(16)17/h3,5,7-8H,2,4,6H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 55010386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).