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

C14H21NO2S — CID 62271971

IUPAC2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid
SMILESCCC(C)(CN1CCc2sccc2C1C)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-4-14(3,13(16)17)9-15-7-5-12-11(10(15)2)6-8-18-12/h6,8,10H,4-5,7,9H2,1-3H3,(H,16,17)
InChIKeyJZDYWRQDHSHHFN-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.17
Rot. Bonds4

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

2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid (PubChem CID 62271971) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid
PubChem CID62271971
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid
SMILESCCC(C)(CN1CCc2sccc2C1C)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-4-14(3,13(16)17)9-15-7-5-12-11(10(15)2)6-8-18-12/h6,8,10H,4-5,7,9H2,1-3H3,(H,16,17)
InChIKeyJZDYWRQDHSHHFN-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid (CID 62271971) is 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid is CCC(C)(CN1CCc2sccc2C1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid?
The InChIKey is JZDYWRQDHSHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-14(3,13(16)17)9-15-7-5-12-11(10(15)2)6-8-18-12/h6,8,10H,4-5,7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid?
2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butanoic acid is sourced from PubChem (CID 62271971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).