propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H19Cl2N3O4S — CID 44639204

IUPACpropan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(C(C)C(=O)Nc3cc(Cl)ccc3Cl)c(=O)c12
InChIInChI=1S/C20H19Cl2N3O4S/c1-9(2)29-20(28)16-10(3)15-18(30-16)23-8-25(19(15)27)11(4)17(26)24-14-7-12(21)5-6-13(14)22/h5-9,11H,1-4H3,(H,24,26)
InChIKeyLZKTXGCMHNATIV-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.84
Rot. Bonds5

About propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 44639204) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID44639204
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC Namepropan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(C(C)C(=O)Nc3cc(Cl)ccc3Cl)c(=O)c12
InChIInChI=1S/C20H19Cl2N3O4S/c1-9(2)29-20(28)16-10(3)15-18(30-16)23-8-25(19(15)27)11(4)17(26)24-14-7-12(21)5-6-13(14)22/h5-9,11H,1-4H3,(H,24,26)
InChIKeyLZKTXGCMHNATIV-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenylethyl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639223
3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40858938
propan-2-yl 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40877776
2-methoxyethyl 3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638776
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
methyl 3-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710423
2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639486
3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409932
propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40859847
ethyl 5-methyl-4-oxo-3-(1-oxo-1-propan-2-yloxypropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2791788
N-(2,5-dichlorophenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639220
N-(2,5-dichlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639196

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 44639204) is propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2ncn(C(C)C(=O)Nc3cc(Cl)ccc3Cl)c(=O)c12.
What is the InChIKey of propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LZKTXGCMHNATIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-9(2)29-20(28)16-10(3)15-18(30-16)23-8-25(19(15)27)11(4)17(26)24-14-7-12(21)5-6-13(14)22/h5-9,11H,1-4H3,(H,24,26).
What are the key properties of propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 44639204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).