2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C23H18Cl2N2O3S — CID 40860136

IUPAC2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c12
InChIInChI=1S/C23H18Cl2N2O3S/c1-14-19-21(31-20(14)23(29)30-10-9-15-5-3-2-4-6-15)26-13-27(22(19)28)12-16-7-8-17(24)18(25)11-16/h2-8,11,13H,9-10,12H2,1H3
InChIKeyBRUQWNCAUQXIMY-UHFFFAOYSA-N
MW473.38 g/mol
LogP5.52
Rot. Bonds6

About 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40860136) has the molecular formula C23H18Cl2N2O3S and a molecular weight of 473.38 g/mol. Its IUPAC name is 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40860136
Molecular FormulaC23H18Cl2N2O3S
Molecular Weight473.38 g/mol
Exact Mass472.04
IUPAC Name2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c12
InChIInChI=1S/C23H18Cl2N2O3S/c1-14-19-21(31-20(14)23(29)30-10-9-15-5-3-2-4-6-15)26-13-27(22(19)28)12-16-7-8-17(24)18(25)11-16/h2-8,11,13H,9-10,12H2,1H3
InChIKeyBRUQWNCAUQXIMY-UHFFFAOYSA-N
XLogP5.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-phenylethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860086
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
2-phenylethyl 3-[2-(4-chlorophenoxy)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411439
2-phenylethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860175
benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874080
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
2-phenylethyl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639223
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44639500
2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44644517
2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860178
2-phenoxyethyl 3-[3-(4-ethylphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411567

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40860136) is 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c12.
What is the InChIKey of 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BRUQWNCAUQXIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3S/c1-14-19-21(31-20(14)23(29)30-10-9-15-5-3-2-4-6-15)26-13-27(22(19)28)12-16-7-8-17(24)18(25)11-16/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 473.38 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40860136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).