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

C13H17NO3S — CID 82820623

IUPAC2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid
SMILESCC1c2ccsc2CCN1C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-8-9-5-7-18-10(9)4-6-14(8)11(15)13(2,3)12(16)17/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyFXYNYVKYBKVBGW-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.30
Rot. Bonds2

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

2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid (PubChem CID 82820623) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid
PubChem CID82820623
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid
SMILESCC1c2ccsc2CCN1C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-8-9-5-7-18-10(9)4-6-14(8)11(15)13(2,3)12(16)17/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyFXYNYVKYBKVBGW-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid with MolForge

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Related Compounds

2,2-difluoro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 103604023
2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)amino]butanoic acid
CID 79801206
5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)thiophene-2-carboxylic acid
CID 60722425
N-ethyl-N,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 116655108
[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 6929698
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 8948806
(4-fluorophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 18156073
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(4-sulfanylphenyl)methanone
CID 107026703
2,2,2-trifluoroethyl 4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 65173549
N-benzyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47121151
2,2-dimethyl-N-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]propanamide
CID 71943214
(4R)-5-tert-butyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 155312390

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid (CID 82820623) is 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid is CC1c2ccsc2CCN1C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid?
The InChIKey is FXYNYVKYBKVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-9-5-7-18-10(9)4-6-14(8)11(15)13(2,3)12(16)17/h5,7-8H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid?
2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropanoic acid is sourced from PubChem (CID 82820623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).