4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid

C14H17NO5S — CID 155162537

IUPAC4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid
SMILESCCOC(=O)c1cc2c(s1)CCN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C14H17NO5S/c1-2-20-14(19)11-7-9-8-15(6-5-10(9)21-11)12(16)3-4-13(17)18/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyARBUUHREUOFWPX-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.67
Rot. Bonds5

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

4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid (PubChem CID 155162537) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid
PubChem CID155162537
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid
SMILESCCOC(=O)c1cc2c(s1)CCN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C14H17NO5S/c1-2-20-14(19)11-7-9-8-15(6-5-10(9)21-11)12(16)3-4-13(17)18/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyARBUUHREUOFWPX-UHFFFAOYSA-N
XLogP1.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid (CID 155162537) is 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid is CCOC(=O)c1cc2c(s1)CCN(C(=O)CCC(=O)O)C2.
What is the InChIKey of 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid?
The InChIKey is ARBUUHREUOFWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-20-14(19)11-7-9-8-15(6-5-10(9)21-11)12(16)3-4-13(17)18/h7H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid?
4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 155162537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).