1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione

C14H16ClN3O3S — CID 126851270

IUPAC1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CCc3sc(Cl)cc3C2)C(=O)C1=O
InChIInChI=1S/C14H16ClN3O3S/c1-2-16-5-6-18(13(20)12(16)19)14(21)17-4-3-10-9(8-17)7-11(15)22-10/h7H,2-6,8H2,1H3
InChIKeySWAHZOIDTVXHJO-UHFFFAOYSA-N
MW341.82 g/mol
LogP1.57
Rot. Bonds1

About 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione

1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione (PubChem CID 126851270) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione
PubChem CID126851270
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CCc3sc(Cl)cc3C2)C(=O)C1=O
InChIInChI=1S/C14H16ClN3O3S/c1-2-16-5-6-18(13(20)12(16)19)14(21)17-4-3-10-9(8-17)7-11(15)22-10/h7H,2-6,8H2,1H3
InChIKeySWAHZOIDTVXHJO-UHFFFAOYSA-N
XLogP1.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione 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 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione (CID 126851270) is 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione is CCN1CCN(C(=O)N2CCc3sc(Cl)cc3C2)C(=O)C1=O.
What is the InChIKey of 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione?
The InChIKey is SWAHZOIDTVXHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-2-16-5-6-18(13(20)12(16)19)14(21)17-4-3-10-9(8-17)7-11(15)22-10/h7H,2-6,8H2,1H3.
What are the key properties of 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione?
1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione has a molecular weight of 341.82 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 126851270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).