6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid

C12H13NO4S — CID 167729271

IUPAC6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
SMILESC=CCOC(=O)N1Cc2sccc2CC1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-2-4-17-12(16)13-7-10-8(3-5-18-10)6-9(13)11(14)15/h2-3,5,9H,1,4,6-7H2,(H,14,15)
InChIKeyXWQBZWRTOBTYAX-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.88
Rot. Bonds3

About 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid

6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid (PubChem CID 167729271) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
PubChem CID167729271
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
SMILESC=CCOC(=O)N1Cc2sccc2CC1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-2-4-17-12(16)13-7-10-8(3-5-18-10)6-9(13)11(14)15/h2-3,5,9H,1,4,6-7H2,(H,14,15)
InChIKeyXWQBZWRTOBTYAX-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid
CID 70546433
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
5,6-dihydro-4H-cyclopenta[b]thiophen-5-ol
CID 70128107
(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
CID 153298928
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
CID 167729197
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204
6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 158449179
prop-2-enyl (2R)-2-(4-sulfanyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 11021968

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid (CID 167729271) is 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid is C=CCOC(=O)N1Cc2sccc2CC1C(=O)O.
What is the InChIKey of 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid?
The InChIKey is XWQBZWRTOBTYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-4-17-12(16)13-7-10-8(3-5-18-10)6-9(13)11(14)15/h2-3,5,9H,1,4,6-7H2,(H,14,15).
What are the key properties of 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid?
6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 167729271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).