1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one

C34H30N8O2S4 — CID 57332469

IUPAC1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(-c2nnc(SCc3ccc(CSc4nnc(-c5cn(CC)c6nc(C)ccc6c5=O)s4)cc3)s2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C34H30N8O2S4/c1-5-41-15-25(27(43)23-13-7-19(3)35-29(23)41)31-37-39-33(47-31)45-17-21-9-11-22(12-10-21)18-46-34-40-38-32(48-34)26-16-42(6-2)30-24(28(26)44)14-8-20(4)36-30/h7-16H,5-6,17-18H2,1-4H3
InChIKeyCWAGXIGMTKRCRY-UHFFFAOYSA-N
MW710.94 g/mol
LogP7.38
Rot. Bonds10

About 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one

1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one (PubChem CID 57332469) has the molecular formula C34H30N8O2S4 and a molecular weight of 710.94 g/mol. Its IUPAC name is 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one
PubChem CID57332469
Molecular FormulaC34H30N8O2S4
Molecular Weight710.94 g/mol
Exact Mass710.14
IUPAC Name1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(-c2nnc(SCc3ccc(CSc4nnc(-c5cn(CC)c6nc(C)ccc6c5=O)s4)cc3)s2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C34H30N8O2S4/c1-5-41-15-25(27(43)23-13-7-19(3)35-29(23)41)31-37-39-33(47-31)45-17-21-9-11-22(12-10-21)18-46-34-40-38-32(48-34)26-16-42(6-2)30-24(28(26)44)14-8-20(4)36-30/h7-16H,5-6,17-18H2,1-4H3
InChIKeyCWAGXIGMTKRCRY-UHFFFAOYSA-N
XLogP7.38
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one?
The IUPAC name of 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one (CID 57332469) is 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one?
The canonical SMILES for 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one is CCn1cc(-c2nnc(SCc3ccc(CSc4nnc(-c5cn(CC)c6nc(C)ccc6c5=O)s4)cc3)s2)c(=O)c2ccc(C)nc21.
What is the InChIKey of 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one?
The InChIKey is CWAGXIGMTKRCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O2S4/c1-5-41-15-25(27(43)23-13-7-19(3)35-29(23)41)31-37-39-33(47-31)45-17-21-9-11-22(12-10-21)18-46-34-40-38-32(48-34)26-16-42(6-2)30-24(28(26)44)14-8-20(4)36-30/h7-16H,5-6,17-18H2,1-4H3.
What are the key properties of 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one?
1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one has a molecular weight of 710.94 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[[4-[[5-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 57332469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).