3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C33H27N4O6S- — CID 59351466

IUPAC3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc(OC)c(C)c3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc([O-])n4)cc3)c2s1
InChIInChI=1S/C33H28N4O6S/c1-4-23-16-26-30(39)36(18-27(38)22-13-14-28(42-3)19(2)15-22)33(41)37(31(26)44-23)17-20-9-11-21(12-10-20)24-7-5-6-8-25(24)29-34-32(40)43-35-29/h5-16H,4,17-18H2,1-3H3,(H,34,35,40)/p-1
InChIKeySJVXHNUHKSHBAP-UHFFFAOYSA-M
MW607.67 g/mol
LogP4.83
Rot. Bonds9

About 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59351466) has the molecular formula C33H27N4O6S- and a molecular weight of 607.67 g/mol. Its IUPAC name is 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

Compound Name3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
PubChem CID59351466
Molecular FormulaC33H27N4O6S-
Molecular Weight607.67 g/mol
Exact Mass607.17
IUPAC Name3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc(OC)c(C)c3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc([O-])n4)cc3)c2s1
InChIInChI=1S/C33H28N4O6S/c1-4-23-16-26-30(39)36(18-27(38)22-13-14-28(42-3)19(2)15-22)33(41)37(31(26)44-23)17-20-9-11-21(12-10-20)24-7-5-6-8-25(24)29-34-32(40)43-35-29/h5-16H,4,17-18H2,1-3H3,(H,34,35,40)/p-1
InChIKeySJVXHNUHKSHBAP-UHFFFAOYSA-M
XLogP4.83
TPSA132.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate with MolForge

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Launch Full Analysis

Related Compounds

6-cyclopropyl-1-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 135876075
6-ethyl-1-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 135955119
6-ethyl-3-[2-(4-methoxy-2-methylphenyl)-2-oxoethyl]-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052364
6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 135876074
6-ethyl-1-{[3-methoxy-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052253
6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052300
1-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-propylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052310
6-ethyl-1-{[4'-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052319
1-{[3,5-difluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052332
6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-{[3-methyl-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052351
6-ethyl-1-{[5'-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 136052400
3-[2-[4-[[6-Ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59351778

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The IUPAC name of 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59351466) is 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.
What is the SMILES notation for 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The canonical SMILES for 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCc1cc2c(=O)n(CC(=O)c3ccc(OC)c(C)c3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc([O-])n4)cc3)c2s1.
What is the InChIKey of 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The InChIKey is SJVXHNUHKSHBAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28N4O6S/c1-4-23-16-26-30(39)36(18-27(38)22-13-14-28(42-3)19(2)15-22)33(41)37(31(26)44-23)17-20-9-11-21(12-10-20)24-7-5-6-8-25(24)29-34-32(40)43-35-29/h5-16H,4,17-18H2,1-3H3,(H,34,35,40)/p-1.
What are the key properties of 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 607.67 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59351466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).