ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C22H21ClN4O4S — CID 55578421

IUPACethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)c(=O)c2c1C
InChIInChI=1S/C22H21ClN4O4S/c1-4-31-22(30)19-14(3)18-20(32-19)25-12-26(21(18)29)11-17(28)27(9-5-8-24)15-6-7-16(23)13(2)10-15/h6-7,10,12H,4-5,9,11H2,1-3H3
InChIKeyBAQPDNVPHYYAJY-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.85
Rot. Bonds7

About ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55578421) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55578421
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Nameethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)c(=O)c2c1C
InChIInChI=1S/C22H21ClN4O4S/c1-4-31-22(30)19-14(3)18-20(32-19)25-12-26(21(18)29)11-17(28)27(9-5-8-24)15-6-7-16(23)13(2)10-15/h6-7,10,12H,4-5,9,11H2,1-3H3
InChIKeyBAQPDNVPHYYAJY-UHFFFAOYSA-N
XLogP3.85
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55578421) is ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BAQPDNVPHYYAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-4-31-22(30)19-14(3)18-20(32-19)25-12-26(21(18)29)11-17(28)27(9-5-8-24)15-6-7-16(23)13(2)10-15/h6-7,10,12H,4-5,9,11H2,1-3H3.
What are the key properties of ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55578421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).