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

C19H16Cl2N2O4S — CID 40859847

IUPACpropan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(CC(=O)c3ccc(Cl)cc3Cl)c(=O)c12
InChIInChI=1S/C19H16Cl2N2O4S/c1-9(2)27-19(26)16-10(3)15-17(28-16)22-8-23(18(15)25)7-14(24)12-5-4-11(20)6-13(12)21/h4-6,8-9H,7H2,1-3H3
InChIKeyFDGCGOJJVRHWMA-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.52
Rot. Bonds5

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

propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40859847) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40859847
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC Namepropan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(CC(=O)c3ccc(Cl)cc3Cl)c(=O)c12
InChIInChI=1S/C19H16Cl2N2O4S/c1-9(2)27-19(26)16-10(3)15-17(28-16)22-8-23(18(15)25)7-14(24)12-5-4-11(20)6-13(12)21/h4-6,8-9H,7H2,1-3H3
InChIKeyFDGCGOJJVRHWMA-UHFFFAOYSA-N
XLogP4.52
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999345
propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824395
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913878
propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639204
propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 2076457
2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44640290
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7732086
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40859825
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55424461

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40859847) is propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2ncn(CC(=O)c3ccc(Cl)cc3Cl)c(=O)c12.
What is the InChIKey of propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FDGCGOJJVRHWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-9(2)27-19(26)16-10(3)15-17(28-16)22-8-23(18(15)25)7-14(24)12-5-4-11(20)6-13(12)21/h4-6,8-9H,7H2,1-3H3.
What are the key properties of propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 439.32 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40859847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).