3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one

C21H24N4O2S — CID 70697610

IUPAC3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESC=Cn1cccc1C(=O)N1CCCC(n2cnc3sc(C)c(CC)c3c2=O)C1
InChIInChI=1S/C21H24N4O2S/c1-4-16-14(3)28-19-18(16)21(27)25(13-22-19)15-8-6-11-24(12-15)20(26)17-9-7-10-23(17)5-2/h5,7,9-10,13,15H,2,4,6,8,11-12H2,1,3H3
InChIKeyXIXRMZSSZMPHSW-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.71
Rot. Bonds4

About 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one

3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 70697610) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID70697610
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESC=Cn1cccc1C(=O)N1CCCC(n2cnc3sc(C)c(CC)c3c2=O)C1
InChIInChI=1S/C21H24N4O2S/c1-4-16-14(3)28-19-18(16)21(27)25(13-22-19)15-8-6-11-24(12-15)20(26)17-9-7-10-23(17)5-2/h5,7,9-10,13,15H,2,4,6,8,11-12H2,1,3H3
InChIKeyXIXRMZSSZMPHSW-UHFFFAOYSA-N
XLogP3.71
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one (CID 70697610) is 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one is C=Cn1cccc1C(=O)N1CCCC(n2cnc3sc(C)c(CC)c3c2=O)C1.
What is the InChIKey of 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XIXRMZSSZMPHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-16-14(3)28-19-18(16)21(27)25(13-22-19)15-8-6-11-24(12-15)20(26)17-9-7-10-23(17)5-2/h5,7,9-10,13,15H,2,4,6,8,11-12H2,1,3H3.
What are the key properties of 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethenylpyrrole-2-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 70697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).