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

C22H25N3O2S2 — CID 46952417

IUPAC2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C3CC3)n(C3CCN(C(=O)Cc4ccsc4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H25N3O2S2/c1-13-14(2)29-21-19(13)22(27)25(20(23-21)16-3-4-16)17-5-8-24(9-6-17)18(26)11-15-7-10-28-12-15/h7,10,12,16-17H,3-6,8-9,11H2,1-2H3
InChIKeyUUJPEMQONYHOGJ-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.42
Rot. Bonds4

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

2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 46952417) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID46952417
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C3CC3)n(C3CCN(C(=O)Cc4ccsc4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H25N3O2S2/c1-13-14(2)29-21-19(13)22(27)25(20(23-21)16-3-4-16)17-5-8-24(9-6-17)18(26)11-15-7-10-28-12-15/h7,10,12,16-17H,3-6,8-9,11H2,1-2H3
InChIKeyUUJPEMQONYHOGJ-UHFFFAOYSA-N
XLogP4.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (CID 46952417) is 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C3CC3)n(C3CCN(C(=O)Cc4ccsc4)CC3)c(=O)c2c1C.
What is the InChIKey of 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UUJPEMQONYHOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-13-14(2)29-21-19(13)22(27)25(20(23-21)16-3-4-16)17-5-8-24(9-6-17)18(26)11-15-7-10-28-12-15/h7,10,12,16-17H,3-6,8-9,11H2,1-2H3.
What are the key properties of 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.60 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5,6-dimethyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46952417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).