2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C15H21N3O5S2 — CID 95216701

IUPAC2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCCNC(=O)[C@H]1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)C1
InChIInChI=1S/C15H21N3O5S2/c1-2-17-13(19)9-4-6-18(8-9)25(22,23)15-12(14(20)21)10-3-5-16-7-11(10)24-15/h9,16H,2-8H2,1H3,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyQSXOZDIBJFWPIN-VIFPVBQESA-N
MW387.48 g/mol
LogP0.24
Rot. Bonds5

About 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 95216701) has the molecular formula C15H21N3O5S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID95216701
Molecular FormulaC15H21N3O5S2
Molecular Weight387.48 g/mol
Exact Mass387.09
IUPAC Name2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCCNC(=O)[C@H]1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)C1
InChIInChI=1S/C15H21N3O5S2/c1-2-17-13(19)9-4-6-18(8-9)25(22,23)15-12(14(20)21)10-3-5-16-7-11(10)24-15/h9,16H,2-8H2,1H3,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyQSXOZDIBJFWPIN-VIFPVBQESA-N
XLogP0.24
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 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 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 95216701) is 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is CCNC(=O)[C@H]1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)C1.
What is the InChIKey of 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is QSXOZDIBJFWPIN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21N3O5S2/c1-2-17-13(19)9-4-6-18(8-9)25(22,23)15-12(14(20)21)10-3-5-16-7-11(10)24-15/h9,16H,2-8H2,1H3,(H,17,19)(H,20,21)/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 95216701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).