5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

C28H40N2O6S2 — CID 21303490

IUPAC5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCC(C)(CCOCCOCCC(C)(C)CN1C(=O)C=C2SCCC2C1=O)CN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C28H40N2O6S2/c1-27(2,17-29-23(31)15-21-19(25(29)33)5-13-37-21)7-9-35-11-12-36-10-8-28(3,4)18-30-24(32)16-22-20(26(30)34)6-14-38-22/h15-16,19-20H,5-14,17-18H2,1-4H3
InChIKeyGQCSTJVEFSNLMJ-UHFFFAOYSA-N
MW564.77 g/mol
LogP3.86
Rot. Bonds13

About 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (PubChem CID 21303490) has the molecular formula C28H40N2O6S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.

Molecular Properties

Compound Name5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
PubChem CID21303490
Molecular FormulaC28H40N2O6S2
Molecular Weight564.77 g/mol
Exact Mass564.23
IUPAC Name5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCC(C)(CCOCCOCCC(C)(C)CN1C(=O)C=C2SCCC2C1=O)CN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C28H40N2O6S2/c1-27(2,17-29-23(31)15-21-19(25(29)33)5-13-37-21)7-9-35-11-12-36-10-8-28(3,4)18-30-24(32)16-22-20(26(30)34)6-14-38-22/h15-16,19-20H,5-14,17-18H2,1-4H3
InChIKeyGQCSTJVEFSNLMJ-UHFFFAOYSA-N
XLogP3.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione with MolForge

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Related Compounds

5-[13-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-6,10-dihydroxy-2,2,12,12-tetramethyltridecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 59659745
5-[14-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3,12,12-tetramethyl-6,9-bis(sulfanylidene)tetradecyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 87978360
5-[6-[3-[6-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 21303506
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
5-[(1-methyl-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 163845688
5-[12-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5,9-dihydroxy-2,12-dimethyltridecan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 59659740
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
1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
CID 11787242
5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
CID 159578989
1-ethyl-3-[4-[3-[4-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-2-sulfanylideneimidazolidin-4-one
CID 11785852
5-[5-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4-methylpentyl]sulfanylpropylsulfanyl]-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633444
5-[4-[3-[4-hydroxy-7-(4-hydroxy-6-oxo-2,3,3a,4-tetrahydrothieno[3,2-c]pyridin-5-yl)-7-methyloctyl]oxiran-2-yl]-2-methylbutan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 142135775

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The IUPAC name of 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (CID 21303490) is 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.
What is the SMILES notation for 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The canonical SMILES for 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is CC(C)(CCOCCOCCC(C)(C)CN1C(=O)C=C2SCCC2C1=O)CN1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The InChIKey is GQCSTJVEFSNLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6S2/c1-27(2,17-29-23(31)15-21-19(25(29)33)5-13-37-21)7-9-35-11-12-36-10-8-28(3,4)18-30-24(32)16-22-20(26(30)34)6-14-38-22/h15-16,19-20H,5-14,17-18H2,1-4H3.
What are the key properties of 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione has a molecular weight of 564.77 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is sourced from PubChem (CID 21303490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).