5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

C27H38N2O5S3 — CID 18752525

IUPAC5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCCC(C)(CCCS(=O)CCCC(C)(C)N1C(=O)C=C2SCCC2C1=O)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C27H38N2O5S3/c1-5-27(4,29-23(31)17-21-19(25(29)33)9-13-36-21)11-7-15-37(34)14-6-10-26(2,3)28-22(30)16-20-18(24(28)32)8-12-35-20/h16-19H,5-15H2,1-4H3
InChIKeyAHELLHZYYAKEGM-UHFFFAOYSA-N
MW566.81 g/mol
LogP4.25
Rot. Bonds11

About 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (PubChem CID 18752525) has the molecular formula C27H38N2O5S3 and a molecular weight of 566.81 g/mol. Its IUPAC name is 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.

Molecular Properties

Compound Name5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
PubChem CID18752525
Molecular FormulaC27H38N2O5S3
Molecular Weight566.81 g/mol
Exact Mass566.19
IUPAC Name5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCCC(C)(CCCS(=O)CCCC(C)(C)N1C(=O)C=C2SCCC2C1=O)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C27H38N2O5S3/c1-5-27(4,29-23(31)17-21-19(25(29)33)9-13-36-21)11-7-15-37(34)14-6-10-26(2,3)28-22(30)16-20-18(24(28)32)8-12-35-20/h16-19H,5-15H2,1-4H3
InChIKeyAHELLHZYYAKEGM-UHFFFAOYSA-N
XLogP4.25
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.81
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-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 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The IUPAC name of 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (CID 18752525) is 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.
What is the SMILES notation for 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The canonical SMILES for 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is CCC(C)(CCCS(=O)CCCC(C)(C)N1C(=O)C=C2SCCC2C1=O)N1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The InChIKey is AHELLHZYYAKEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S3/c1-5-27(4,29-23(31)17-21-19(25(29)33)9-13-36-21)11-7-15-37(34)14-6-10-26(2,3)28-22(30)16-20-18(24(28)32)8-12-35-20/h16-19H,5-15H2,1-4H3.
What are the key properties of 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione has a molecular weight of 566.81 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is sourced from PubChem (CID 18752525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).