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

C29H42N2O4S4 — CID 91574356

IUPAC4-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
SMILESCC(C)(CCSCCCSCCC(C)(C)Cn1c(O)c2c(cc1=O)SCC2)Cn1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C29H42N2O4S4/c1-28(2,18-30-24(32)16-22-20(26(30)34)6-12-38-22)8-14-36-10-5-11-37-15-9-29(3,4)19-31-25(33)17-23-21(27(31)35)7-13-39-23/h16-17,34-35H,5-15,18-19H2,1-4H3
InChIKeyGNJUCUHVKYYNEN-UHFFFAOYSA-N
MW610.93 g/mol
LogP6.11
Rot. Bonds14

About 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

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 (PubChem CID 91574356) has the molecular formula C29H42N2O4S4 and a molecular weight of 610.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID91574356
Molecular FormulaC29H42N2O4S4
Molecular Weight610.93 g/mol
Exact Mass610.20
IUPAC Name4-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
SMILESCC(C)(CCSCCCSCCC(C)(C)Cn1c(O)c2c(cc1=O)SCC2)Cn1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C29H42N2O4S4/c1-28(2,18-30-24(32)16-22-20(26(30)34)6-12-38-22)8-14-36-10-5-11-37-15-9-29(3,4)19-31-25(33)17-23-21(27(31)35)7-13-39-23/h16-17,34-35H,5-15,18-19H2,1-4H3
InChIKeyGNJUCUHVKYYNEN-UHFFFAOYSA-N
XLogP6.11
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 56.11
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-[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 with MolForge

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Related Compounds

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
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
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
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
3-hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutyl]sulfanylethylsulfanyl]-2,2-dimethylbutyl]pyran-4-one
CID 20633412
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
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CID 84666230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCSCCCSCCC(C)(C)Cn1c(O)c2c(cc1=O)SCC2)Cn1c(O)c2c(cc1=O)SCC2.
What is the InChIKey of 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?
The InChIKey is GNJUCUHVKYYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4S4/c1-28(2,18-30-24(32)16-22-20(26(30)34)6-12-38-22)8-14-36-10-5-11-37-15-9-29(3,4)19-31-25(33)17-23-21(27(31)35)7-13-39-23/h16-17,34-35H,5-15,18-19H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 610.93 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91574356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).