[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H13ClN4O4S — CID 55552821

IUPAC[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2noc(-c3ccccc3Cl)n2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H13ClN4O4S/c1-9-13-16(20-8-23(2)17(13)24)28-14(9)18(25)26-7-12-21-15(27-22-12)10-5-3-4-6-11(10)19/h3-6,8H,7H2,1-2H3
InChIKeyOFFLCTLTCBPCRK-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.36
Rot. Bonds4

About [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55552821) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55552821
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2noc(-c3ccccc3Cl)n2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H13ClN4O4S/c1-9-13-16(20-8-23(2)17(13)24)28-14(9)18(25)26-7-12-21-15(27-22-12)10-5-3-4-6-11(10)19/h3-6,8H,7H2,1-2H3
InChIKeyOFFLCTLTCBPCRK-UHFFFAOYSA-N
XLogP3.36
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18100063
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989079
(3-methoxyphenyl)methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18168624
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 31531807
benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874080
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55551681
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092564
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(4-methoxyphenoxy)propanoate
CID 55545324
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092573
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989744
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl quinoxaline-6-carboxylate
CID 55552084
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55802264

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55552821) is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2noc(-c3ccccc3Cl)n2)sc2ncn(C)c(=O)c12.
What is the InChIKey of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OFFLCTLTCBPCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c1-9-13-16(20-8-23(2)17(13)24)28-14(9)18(25)26-7-12-21-15(27-22-12)10-5-3-4-6-11(10)19/h3-6,8H,7H2,1-2H3.
What are the key properties of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 416.85 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55552821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).