6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one

C20H24N4O2S — CID 18126738

IUPAC6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CN3CCN(c4ccc(OC)cc4)CC3)cnc2s1
InChIInChI=1S/C20H24N4O2S/c1-3-17-12-18-19(27-17)21-13-24(20(18)25)14-22-8-10-23(11-9-22)15-4-6-16(26-2)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyGEDYGJVJPXXNJB-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.81
Rot. Bonds5

About 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 18126738) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID18126738
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CN3CCN(c4ccc(OC)cc4)CC3)cnc2s1
InChIInChI=1S/C20H24N4O2S/c1-3-17-12-18-19(27-17)21-13-24(20(18)25)14-22-8-10-23(11-9-22)15-4-6-16(26-2)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyGEDYGJVJPXXNJB-UHFFFAOYSA-N
XLogP2.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 18126738) is 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CN3CCN(c4ccc(OC)cc4)CC3)cnc2s1.
What is the InChIKey of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GEDYGJVJPXXNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-17-12-18-19(27-17)21-13-24(20(18)25)14-22-8-10-23(11-9-22)15-4-6-16(26-2)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18126738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).