ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C23H27ClN4O3S — CID 14653307

IUPACethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCN(CC)CC3)n(-c3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C23H27ClN4O3S/c1-4-26-10-12-27(13-11-26)14-18-25-21-19(15(3)20(32-21)23(30)31-5-2)22(29)28(18)17-9-7-6-8-16(17)24/h6-9H,4-5,10-14H2,1-3H3
InChIKeyOHJDYAKKEYVZPJ-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.72
Rot. Bonds6

About ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 14653307) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID14653307
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Nameethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCN(CC)CC3)n(-c3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C23H27ClN4O3S/c1-4-26-10-12-27(13-11-26)14-18-25-21-19(15(3)20(32-21)23(30)31-5-2)22(29)28(18)17-9-7-6-8-16(17)24/h6-9H,4-5,10-14H2,1-3H3
InChIKeyOHJDYAKKEYVZPJ-UHFFFAOYSA-N
XLogP3.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 22330493
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate
CID 9464680
ethyl 4-chloro-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2466476
ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195098
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
3-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10834422
ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 3239190
ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 167761951

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 14653307) is ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN3CCN(CC)CC3)n(-c3ccccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OHJDYAKKEYVZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-4-26-10-12-27(13-11-26)14-18-25-21-19(15(3)20(32-21)23(30)31-5-2)22(29)28(18)17-9-7-6-8-16(17)24/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 475.01 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 14653307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).