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

C28H36N2O4S4 — CID 90862374

IUPAC4-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
SMILESCC(C)(CCC(=S)CCC(=S)CCC(C)(C)n1c(O)c2c(cc1=O)SCC2)n1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C28H36N2O4S4/c1-27(2,29-23(31)15-21-19(25(29)33)9-13-37-21)11-7-17(35)5-6-18(36)8-12-28(3,4)30-24(32)16-22-20(26(30)34)10-14-38-22/h15-16,33-34H,5-14H2,1-4H3
InChIKeyGZUOWLJZSUGJCW-UHFFFAOYSA-N
MW592.87 g/mol
LogP5.97
Rot. Bonds11

About 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

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 (PubChem CID 90862374) has the molecular formula C28H36N2O4S4 and a molecular weight of 592.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID90862374
Molecular FormulaC28H36N2O4S4
Molecular Weight592.87 g/mol
Exact Mass592.16
IUPAC Name4-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
SMILESCC(C)(CCC(=S)CCC(=S)CCC(C)(C)n1c(O)c2c(cc1=O)SCC2)n1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C28H36N2O4S4/c1-27(2,29-23(31)15-21-19(25(29)33)9-13-37-21)11-7-17(35)5-6-18(36)8-12-28(3,4)30-24(32)16-22-20(26(30)34)10-14-38-22/h15-16,33-34H,5-14H2,1-4H3
InChIKeyGZUOWLJZSUGJCW-UHFFFAOYSA-N
XLogP5.97
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCC(=S)CCC(=S)CCC(C)(C)n1c(O)c2c(cc1=O)SCC2)n1c(O)c2c(cc1=O)SCC2.
What is the InChIKey of 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?
The InChIKey is GZUOWLJZSUGJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S4/c1-27(2,29-23(31)15-21-19(25(29)33)9-13-37-21)11-7-17(35)5-6-18(36)8-12-28(3,4)30-24(32)16-22-20(26(30)34)10-14-38-22/h15-16,33-34H,5-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 592.87 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90862374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).