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

C30H44N2O6S2 — CID 142135775

IUPAC5-[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
SMILESCC(C)(CCC1OC1CCCC(O)CCC(C)(C)N1C(=O)C=C2SCCC2C1O)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C30H44N2O6S2/c1-29(2,31-25(34)16-23-19(27(31)36)10-14-39-23)12-8-18(33)6-5-7-21-22(38-21)9-13-30(3,4)32-26(35)17-24-20(28(32)37)11-15-40-24/h16-22,27,33,36H,5-15H2,1-4H3
InChIKeyAHCHUKPJEONSBJ-UHFFFAOYSA-N
MW592.82 g/mol
LogP4.21
Rot. Bonds12

About 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

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 (PubChem CID 142135775) has the molecular formula C30H44N2O6S2 and a molecular weight of 592.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID142135775
Molecular FormulaC30H44N2O6S2
Molecular Weight592.82 g/mol
Exact Mass592.26
IUPAC Name5-[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
SMILESCC(C)(CCC1OC1CCCC(O)CCC(C)(C)N1C(=O)C=C2SCCC2C1O)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C30H44N2O6S2/c1-29(2,31-25(34)16-23-19(27(31)36)10-14-39-23)12-8-18(33)6-5-7-21-22(38-21)9-13-30(3,4)32-26(35)17-24-20(28(32)37)11-15-40-24/h16-22,27,33,36H,5-15H2,1-4H3
InChIKeyAHCHUKPJEONSBJ-UHFFFAOYSA-N
XLogP4.21
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.82
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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-[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
5-propan-2-yl-4-sulfanylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridin-6-one
CID 159578989
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
2-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-2,10-dimethyl-10-[(9E)-4-sulfanylidene-3,3a,6,8-tetrahydro-2H-thieno[3,2-e][1,3]thiazocin-5-yl]undecan-6-one
CID 143079801
(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol
CID 68953269
(2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one
CID 44584240
1-cyclopropylundecan-3-ol
CID 115810831
1-cyclopentylheptan-4-ol
CID 64516527
tert-butyl [(2S,3S)-3-(4-hydroxy-6-trimethylsilylhex-5-ynyl)oxiran-2-yl]methyl carbonate
CID 11537459
(2S)-2-methyl-4-[(3R,8R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 162927332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCC1OC1CCCC(O)CCC(C)(C)N1C(=O)C=C2SCCC2C1O)N1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 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?
The InChIKey is AHCHUKPJEONSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6S2/c1-29(2,31-25(34)16-23-19(27(31)36)10-14-39-23)12-8-18(33)6-5-7-21-22(38-21)9-13-30(3,4)32-26(35)17-24-20(28(32)37)11-15-40-24/h16-22,27,33,36H,5-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 592.82 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142135775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).