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

C26H36N2O4S3 — CID 20633447

IUPAC5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCC(C)(CCCSCCCC(C)(C)N1C(=O)C=C2SCCC2C1=O)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C26H36N2O4S3/c1-25(2,27-21(29)15-19-17(23(27)31)7-13-34-19)9-5-11-33-12-6-10-26(3,4)28-22(30)16-20-18(24(28)32)8-14-35-20/h15-18H,5-14H2,1-4H3
InChIKeyQXWFIFPXFYRMKE-UHFFFAOYSA-N
MW536.79 g/mol
LogP4.85
Rot. Bonds10

About 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (PubChem CID 20633447) has the molecular formula C26H36N2O4S3 and a molecular weight of 536.79 g/mol. Its IUPAC name is 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
PubChem CID20633447
Molecular FormulaC26H36N2O4S3
Molecular Weight536.79 g/mol
Exact Mass536.18
IUPAC Name5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCC(C)(CCCSCCCC(C)(C)N1C(=O)C=C2SCCC2C1=O)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C26H36N2O4S3/c1-25(2,27-21(29)15-19-17(23(27)31)7-13-34-19)9-5-11-33-12-6-10-26(3,4)28-22(30)16-20-18(24(28)32)8-14-35-20/h15-18H,5-14H2,1-4H3
InChIKeyQXWFIFPXFYRMKE-UHFFFAOYSA-N
XLogP4.85
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.79
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione with MolForge

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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-methylpentyl]sulfanyl-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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (CID 20633447) is 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-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-methylpentyl]sulfanyl-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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is CC(C)(CCCSCCCC(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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The InChIKey is QXWFIFPXFYRMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S3/c1-25(2,27-21(29)15-19-17(23(27)31)7-13-34-19)9-5-11-33-12-6-10-26(3,4)28-22(30)16-20-18(24(28)32)8-14-35-20/h15-18H,5-14H2,1-4H3.
What are the key properties of 5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione has a molecular weight of 536.79 g/mol, XLogP of 4.85, 10 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-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is sourced from PubChem (CID 20633447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).