6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one

C20H18N4O5S2 — CID 170987849

IUPAC6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3n[nH]c(=S)o3)nc3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C20H18N4O5S2/c1-26-12-6-4-11(5-7-12)24-18(25)13-8-15(27-2)16(28-3)9-14(13)21-19(24)31-10-17-22-23-20(30)29-17/h4-9H,10H2,1-3H3,(H,23,30)
InChIKeyPGPGRJHPPWTWCD-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.75
Rot. Bonds7

About 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one

6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 170987849) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID170987849
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3n[nH]c(=S)o3)nc3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C20H18N4O5S2/c1-26-12-6-4-11(5-7-12)24-18(25)13-8-15(27-2)16(28-3)9-14(13)21-19(24)31-10-17-22-23-20(30)29-17/h4-9H,10H2,1-3H3,(H,23,30)
InChIKeyPGPGRJHPPWTWCD-UHFFFAOYSA-N
XLogP3.75
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 29390993
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
6,7-dimethoxy-2-methyl-3-(4-methylphenyl)quinazolin-4-one
CID 808669
7-chloro-3-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 42985377
3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898
3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297542
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 42806067
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18130534

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 170987849) is 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is COc1ccc(-n2c(SCc3n[nH]c(=S)o3)nc3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PGPGRJHPPWTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-26-12-6-4-11(5-7-12)24-18(25)13-8-15(27-2)16(28-3)9-14(13)21-19(24)31-10-17-22-23-20(30)29-17/h4-9H,10H2,1-3H3,(H,23,30).
What are the key properties of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 458.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 170987849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).