5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

C16H15NO3S — CID 82369272

IUPAC5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3sc(C(=O)O)cc3C2)cc1
InChIInChI=1S/C16H15NO3S/c1-10-2-4-11(5-3-10)15(18)17-7-6-13-12(9-17)8-14(21-13)16(19)20/h2-5,8H,6-7,9H2,1H3,(H,19,20)
InChIKeyHFROMFKEYDTWLP-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.95
Rot. Bonds2

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

5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 82369272) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID82369272
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3sc(C(=O)O)cc3C2)cc1
InChIInChI=1S/C16H15NO3S/c1-10-2-4-11(5-3-10)15(18)17-7-6-13-12(9-17)8-14(21-13)16(19)20/h2-5,8H,6-7,9H2,1H3,(H,19,20)
InChIKeyHFROMFKEYDTWLP-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369269
[2-[(3R)-3-methylpiperidine-1-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-phenylmethanone
CID 95099242
[2-(3-methylpiperidine-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-phenylmethanone
CID 53158935
[2-[(3S)-3-methylpiperidine-1-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-phenylmethanone
CID 95099243
5-(4-chlorobenzoyl)-N-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53158992
5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369281
N-(2-amino-2-oxoethyl)-5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 91911244
5-(4-chlorobenzoyl)-N-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53159006
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
4-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 122162020
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzoic acid
CID 43452700
(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)-(4-methylphenyl)methanone
CID 112535728

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (CID 82369272) is 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is Cc1ccc(C(=O)N2CCc3sc(C(=O)O)cc3C2)cc1.
What is the InChIKey of 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is HFROMFKEYDTWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-2-4-11(5-3-10)15(18)17-7-6-13-12(9-17)8-14(21-13)16(19)20/h2-5,8H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 82369272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).