3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one

C21H24N4O3S — CID 3241114

IUPAC3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O
InChIInChI=1S/C21H24N4O3S/c1-4-23-13-22-19-17(20(23)26)14(2)18(29-19)21(27)25-11-9-24(10-12-25)15-5-7-16(28-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyOUTGETYLJYFRDG-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.76
Rot. Bonds4

About 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one

3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3241114) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID3241114
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O
InChIInChI=1S/C21H24N4O3S/c1-4-23-13-22-19-17(20(23)26)14(2)18(29-19)21(27)25-11-9-24(10-12-25)15-5-7-16(28-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyOUTGETYLJYFRDG-UHFFFAOYSA-N
XLogP2.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.76
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 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 3241114) is 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one is CCn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O.
What is the InChIKey of 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OUTGETYLJYFRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-23-13-22-19-17(20(23)26)14(2)18(29-19)21(27)25-11-9-24(10-12-25)15-5-7-16(28-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 412.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3241114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).