benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C25H23N3O4S — CID 40874181

IUPACbenzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)c1
InChIInChI=1S/C25H23N3O4S/c1-15-9-10-16(2)19(11-15)27-20(29)12-28-14-26-23-21(24(28)30)17(3)22(33-23)25(31)32-13-18-7-5-4-6-8-18/h4-11,14H,12-13H2,1-3H3,(H,27,29)
InChIKeyNWYABOMIVPBJKT-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.38
Rot. Bonds6

About benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40874181) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40874181
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namebenzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)c1
InChIInChI=1S/C25H23N3O4S/c1-15-9-10-16(2)19(11-15)27-20(29)12-28-14-26-23-21(24(28)30)17(3)22(33-23)25(31)32-13-18-7-5-4-6-8-18/h4-11,14H,12-13H2,1-3H3,(H,27,29)
InChIKeyNWYABOMIVPBJKT-UHFFFAOYSA-N
XLogP4.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

benzyl 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874211
benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874159
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
ethyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078224
benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883516
benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874123
3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22693915
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
2-phenylethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860175
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40874181) is benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1ccc(C)c(NC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)c1.
What is the InChIKey of benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NWYABOMIVPBJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15-9-10-16(2)19(11-15)27-20(29)12-28-14-26-23-21(24(28)30)17(3)22(33-23)25(31)32-13-18-7-5-4-6-8-18/h4-11,14H,12-13H2,1-3H3,(H,27,29).
What are the key properties of benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40874181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).