4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one

C31H46N2O4S4 — CID 90757371

IUPAC4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
SMILESCC(C)(CCCSCCCSCCCC(C)(C)Cn1c(O)c2c(cc1=O)SCC2)Cn1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C31H46N2O4S4/c1-30(2,20-32-26(34)18-24-22(28(32)36)8-16-40-24)10-5-12-38-14-7-15-39-13-6-11-31(3,4)21-33-27(35)19-25-23(29(33)37)9-17-41-25/h18-19,36-37H,5-17,20-21H2,1-4H3
InChIKeyOQGPTDJAOWGNOQ-UHFFFAOYSA-N
MW638.99 g/mol
LogP6.89
Rot. Bonds16

About 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one

4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one (PubChem CID 90757371) has the molecular formula C31H46N2O4S4 and a molecular weight of 638.99 g/mol. Its IUPAC name is 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
PubChem CID90757371
Molecular FormulaC31H46N2O4S4
Molecular Weight638.99 g/mol
Exact Mass638.23
IUPAC Name4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
SMILESCC(C)(CCCSCCCSCCCC(C)(C)Cn1c(O)c2c(cc1=O)SCC2)Cn1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C31H46N2O4S4/c1-30(2,20-32-26(34)18-24-22(28(32)36)8-16-40-24)10-5-12-38-14-7-15-39-13-6-11-31(3,4)21-33-27(35)19-25-23(29(33)37)9-17-41-25/h18-19,36-37H,5-17,20-21H2,1-4H3
InChIKeyOQGPTDJAOWGNOQ-UHFFFAOYSA-N
XLogP6.89
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.99
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one with MolForge

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Related Compounds

4-hydroxy-5-[4-[3-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 91574356
4-hydroxy-5-[11-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-2,11-dimethyl-5,8-bis(sulfanylidene)dodecan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 90862374
4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 91287990
5-[5-[3-[4,4-dimethyl-5-(3-oxo-1,2-oxazol-5-yl)pentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-1,2-oxazol-3-one
CID 20633496
1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one
CID 90969532
1-(2,2-dimethylhexyl)pyrrolidin-2-one
CID 129135840
1-(5-hydroxy-2,2-dimethylpentyl)-2,6-dimethylpyridin-4-one
CID 106146133
1-(5-hydroxy-2,2-dimethylpentyl)pyrrolidine-2,5-dione
CID 106146212
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
4-(5-hydroxy-2,2-dimethylpentyl)-1,2,4-triazolidine-3,5-dione
CID 106146156
6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol
CID 14820511
1-ethyl-3-[4-[3-[4-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-4-sulfanylimidazole-2-thione
CID 91032092

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
The IUPAC name of 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one (CID 90757371) is 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
The canonical SMILES for 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one is CC(C)(CCCSCCCSCCCC(C)(C)Cn1c(O)c2c(cc1=O)SCC2)Cn1c(O)c2c(cc1=O)SCC2.
What is the InChIKey of 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
The InChIKey is OQGPTDJAOWGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4S4/c1-30(2,20-32-26(34)18-24-22(28(32)36)8-16-40-24)10-5-12-38-14-7-15-39-13-6-11-31(3,4)21-33-27(35)19-25-23(29(33)37)9-17-41-25/h18-19,36-37H,5-17,20-21H2,1-4H3.
What are the key properties of 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one has a molecular weight of 638.99 g/mol, XLogP of 6.89, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one is sourced from PubChem (CID 90757371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).