[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H19Cl2N3O4S — CID 55424461

IUPAC[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19Cl2N3O4S/c1-9-15-18(23-8-25(4)19(15)27)30-16(9)20(28)29-11(3)17(26)24-10(2)13-6-5-12(21)7-14(13)22/h5-8,10-11H,1-4H3,(H,24,26)
InChIKeyIJZSXHXZYBOSBV-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.03
Rot. Bonds5

About [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55424461) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55424461
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19Cl2N3O4S/c1-9-15-18(23-8-25(4)19(15)27)30-16(9)20(28)29-11(3)17(26)24-10(2)13-6-5-12(21)7-14(13)22/h5-8,10-11H,1-4H3,(H,24,26)
InChIKeyIJZSXHXZYBOSBV-UHFFFAOYSA-N
XLogP4.03
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648647
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702660
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554458
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40859847
propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639204
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36667289
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651532
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55424461) is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)sc2ncn(C)c(=O)c12.
What is the InChIKey of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IJZSXHXZYBOSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-9-15-18(23-8-25(4)19(15)27)30-16(9)20(28)29-11(3)17(26)24-10(2)13-6-5-12(21)7-14(13)22/h5-8,10-11H,1-4H3,(H,24,26).
What are the key properties of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55424461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).