ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C24H30N4O4S — CID 55362386

IUPACethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)N3CCN(CCOc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H30N4O4S/c1-4-31-24(30)20-16(2)19-22(29)25-21(26-23(19)33-20)17(3)28-12-10-27(11-13-28)14-15-32-18-8-6-5-7-9-18/h5-9,17H,4,10-15H2,1-3H3,(H,25,26,29)
InChIKeyPQVLCWAROFKWHW-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.23
Rot. Bonds8

About ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55362386) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55362386
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Nameethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)N3CCN(CCOc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H30N4O4S/c1-4-31-24(30)20-16(2)19-22(29)25-21(26-23(19)33-20)17(3)28-12-10-27(11-13-28)14-15-32-18-8-6-5-7-9-18/h5-9,17H,4,10-15H2,1-3H3,(H,25,26,29)
InChIKeyPQVLCWAROFKWHW-UHFFFAOYSA-N
XLogP3.23
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27282894
ethyl 5-methyl-4-oxo-2-[(1S)-1-(2-phenoxyacetyl)oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932740
7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46807735
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55842245
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9269859
ethyl 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427
ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247426
N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
CID 43039765
ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24527844
ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7648070

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 55362386) is ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)N3CCN(CCOc4ccccc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PQVLCWAROFKWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-31-24(30)20-16(2)19-22(29)25-21(26-23(19)33-20)17(3)28-12-10-27(11-13-28)14-15-32-18-8-6-5-7-9-18/h5-9,17H,4,10-15H2,1-3H3,(H,25,26,29).
What are the key properties of ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 470.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55362386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).