2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C17H16N2O5S — CID 28860897

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCN1CCc2c(sc(NC(=O)c3ccc4c(c3)OCO4)c2C(=O)O)C1
InChIInChI=1S/C17H16N2O5S/c1-19-5-4-10-13(7-19)25-16(14(10)17(21)22)18-15(20)9-2-3-11-12(6-9)24-8-23-11/h2-3,6H,4-5,7-8H2,1H3,(H,18,20)(H,21,22)
InChIKeyOCPICZPGIXJENS-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.42
Rot. Bonds3

About 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 28860897) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID28860897
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCN1CCc2c(sc(NC(=O)c3ccc4c(c3)OCO4)c2C(=O)O)C1
InChIInChI=1S/C17H16N2O5S/c1-19-5-4-10-13(7-19)25-16(14(10)17(21)22)18-15(20)9-2-3-11-12(6-9)24-8-23-11/h2-3,6H,4-5,7-8H2,1H3,(H,18,20)(H,21,22)
InChIKeyOCPICZPGIXJENS-UHFFFAOYSA-N
XLogP2.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28860971
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 44917658
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 29199692
6-O-ethyl 3-O-methyl 2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 40959593
ethyl 6-acetyl-2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40959584
6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3293195
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
2-[(4-fluorobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4120098
2-(2,2-dimethylpropanoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28860789
6-(2-methylpropanoyl)-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 59124718
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 28860897) is 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is CN1CCc2c(sc(NC(=O)c3ccc4c(c3)OCO4)c2C(=O)O)C1.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is OCPICZPGIXJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-19-5-4-10-13(7-19)25-16(14(10)17(21)22)18-15(20)9-2-3-11-12(6-9)24-8-23-11/h2-3,6H,4-5,7-8H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 28860897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).