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

C16H17NO2S — CID 62136637

IUPAC2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
SMILESCc1cc(N2CCc3sccc3C2C)ccc1C(=O)O
InChIInChI=1S/C16H17NO2S/c1-10-9-12(3-4-13(10)16(18)19)17-7-5-15-14(11(17)2)6-8-20-15/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,18,19)
InChIKeyQRSYIDSZDVVAOI-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.88
Rot. Bonds2

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

2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid (PubChem CID 62136637) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
PubChem CID62136637
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
SMILESCc1cc(N2CCc3sccc3C2C)ccc1C(=O)O
InChIInChI=1S/C16H17NO2S/c1-10-9-12(3-4-13(10)16(18)19)17-7-5-15-14(11(17)2)6-8-20-15/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,18,19)
InChIKeyQRSYIDSZDVVAOI-UHFFFAOYSA-N
XLogP3.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid (CID 62136637) is 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid is Cc1cc(N2CCc3sccc3C2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
The InChIKey is QRSYIDSZDVVAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-10-9-12(3-4-13(10)16(18)19)17-7-5-15-14(11(17)2)6-8-20-15/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid is sourced from PubChem (CID 62136637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).