ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C19H17Cl2N3O4S — CID 55482037

IUPACethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CCC(=O)Nc3c(Cl)cccc3Cl)c(=O)c2c1C
InChIInChI=1S/C19H17Cl2N3O4S/c1-3-28-19(27)16-10(2)14-17(29-16)22-9-24(18(14)26)8-7-13(25)23-15-11(20)5-4-6-12(15)21/h4-6,9H,3,7-8H2,1-2H3,(H,23,25)
InChIKeyKGEWJFVUHHLZNC-UHFFFAOYSA-N
MW454.34 g/mol
LogP4.28
Rot. Bonds6

About ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55482037) has the molecular formula C19H17Cl2N3O4S and a molecular weight of 454.34 g/mol. Its IUPAC name is ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55482037
Molecular FormulaC19H17Cl2N3O4S
Molecular Weight454.34 g/mol
Exact Mass453.03
IUPAC Nameethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CCC(=O)Nc3c(Cl)cccc3Cl)c(=O)c2c1C
InChIInChI=1S/C19H17Cl2N3O4S/c1-3-28-19(27)16-10(2)14-17(29-16)22-9-24(18(14)26)8-7-13(25)23-15-11(20)5-4-6-12(15)21/h4-6,9H,3,7-8H2,1-2H3,(H,23,25)
InChIKeyKGEWJFVUHHLZNC-UHFFFAOYSA-N
XLogP4.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989079
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
ethyl 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412031
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
ethyl 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986447
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
ethyl 3-[2-(3-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1285762
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 16616378
ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55411800
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate
CID 55642986
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55482037) is ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CCC(=O)Nc3c(Cl)cccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KGEWJFVUHHLZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4S/c1-3-28-19(27)16-10(2)14-17(29-16)22-9-24(18(14)26)8-7-13(25)23-15-11(20)5-4-6-12(15)21/h4-6,9H,3,7-8H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.34 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55482037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).