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

C22H16Cl2N2O3S — CID 40874080

IUPACbenzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2ncn(Cc3c(Cl)cccc3Cl)c(=O)c12
InChIInChI=1S/C22H16Cl2N2O3S/c1-13-18-20(30-19(13)22(28)29-11-14-6-3-2-4-7-14)25-12-26(21(18)27)10-15-16(23)8-5-9-17(15)24/h2-9,12H,10-11H2,1H3
InChIKeyCUALHSFILMXEIR-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.48
Rot. Bonds5

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

benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40874080) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40874080
Molecular FormulaC22H16Cl2N2O3S
Molecular Weight459.35 g/mol
Exact Mass458.03
IUPAC Namebenzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2ncn(Cc3c(Cl)cccc3Cl)c(=O)c12
InChIInChI=1S/C22H16Cl2N2O3S/c1-13-18-20(30-19(13)22(28)29-11-14-6-3-2-4-7-14)25-12-26(21(18)27)10-15-16(23)8-5-9-17(15)24/h2-9,12H,10-11H2,1H3
InChIKeyCUALHSFILMXEIR-UHFFFAOYSA-N
XLogP5.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860136
2-phenylethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860086
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874159
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
benzyl 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874211
2-phenylethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860175
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874181
(3-methoxyphenyl)methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18168624
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40874080) is benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2)sc2ncn(Cc3c(Cl)cccc3Cl)c(=O)c12.
What is the InChIKey of benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CUALHSFILMXEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c1-13-18-20(30-19(13)22(28)29-11-14-6-3-2-4-7-14)25-12-26(21(18)27)10-15-16(23)8-5-9-17(15)24/h2-9,12H,10-11H2,1H3.
What are the key properties of benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 459.35 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40874080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).