5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one

C20H23N3O2S2 — CID 46959640

IUPAC5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCCN(C(=O)Cc4ccsc4)C3)c(=O)c12
InChIInChI=1S/C20H23N3O2S2/c1-3-16-13(2)27-19-18(16)20(25)23(12-21-19)15-5-4-7-22(10-15)17(24)9-14-6-8-26-11-14/h6,8,11-12,15H,3-5,7,9-10H2,1-2H3
InChIKeyWFLLTKDOMBUSPX-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.80
Rot. Bonds4

About 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one

5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 46959640) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID46959640
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCCN(C(=O)Cc4ccsc4)C3)c(=O)c12
InChIInChI=1S/C20H23N3O2S2/c1-3-16-13(2)27-19-18(16)20(25)23(12-21-19)15-5-4-7-22(10-15)17(24)9-14-6-8-26-11-14/h6,8,11-12,15H,3-5,7,9-10H2,1-2H3
InChIKeyWFLLTKDOMBUSPX-UHFFFAOYSA-N
XLogP3.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one (CID 46959640) is 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2ncn(C3CCCN(C(=O)Cc4ccsc4)C3)c(=O)c12.
What is the InChIKey of 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WFLLTKDOMBUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-3-16-13(2)27-19-18(16)20(25)23(12-21-19)15-5-4-7-22(10-15)17(24)9-14-6-8-26-11-14/h6,8,11-12,15H,3-5,7,9-10H2,1-2H3.
What are the key properties of 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one?
5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.56 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46959640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).