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

C13H17NO4S2 — CID 65072313

IUPAC5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO4S2/c15-13(16)12-10-2-6-19-11(10)1-5-14(12)9-3-7-20(17,18)8-4-9/h2,6,9,12H,1,3-5,7-8H2,(H,15,16)
InChIKeyYQCGTRLQLCSUCH-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.31
Rot. Bonds2

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

5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 65072313) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID65072313
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO4S2/c15-13(16)12-10-2-6-19-11(10)1-5-14(12)9-3-7-20(17,18)8-4-9/h2,6,9,12H,1,3-5,7-8H2,(H,15,16)
InChIKeyYQCGTRLQLCSUCH-UHFFFAOYSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-(3-ethylcyclopentyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072268
5-(2-methylthian-3-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 79950986
5-(1-azabicyclo[3.2.1]octan-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 105366195
5-(2,2-dimethylcyclopentyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 79862790
5-(1-cyclopentylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072210
5-[(2R)-pyrrolidine-2-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 104901093
5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072363
5-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 106439237
5-(2-ethylbutyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072315
5-hexan-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 114079827
5-(4-aminooxolane-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 66235262
5-(2-methoxy-2-methylpropanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 103018511

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 65072313) is 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is O=C(O)C1c2ccsc2CCN1C1CCS(=O)(=O)CC1.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is YQCGTRLQLCSUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c15-13(16)12-10-2-6-19-11(10)1-5-14(12)9-3-7-20(17,18)8-4-9/h2,6,9,12H,1,3-5,7-8H2,(H,15,16).
What are the key properties of 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 65072313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).