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

C22H27N3O3S — CID 46959409

IUPAC5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCN(C(=O)CCc4ccc(C)o4)CC3)c(=O)c12
InChIInChI=1S/C22H27N3O3S/c1-4-18-15(3)29-21-20(18)22(27)25(13-23-21)16-9-11-24(12-10-16)19(26)8-7-17-6-5-14(2)28-17/h5-6,13,16H,4,7-12H2,1-3H3
InChIKeyPYAZGNKWHTYCMF-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.03
Rot. Bonds5

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

5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 46959409) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID46959409
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCN(C(=O)CCc4ccc(C)o4)CC3)c(=O)c12
InChIInChI=1S/C22H27N3O3S/c1-4-18-15(3)29-21-20(18)22(27)25(13-23-21)16-9-11-24(12-10-16)19(26)8-7-17-6-5-14(2)28-17/h5-6,13,16H,4,7-12H2,1-3H3
InChIKeyPYAZGNKWHTYCMF-UHFFFAOYSA-N
XLogP4.03
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.03
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-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (CID 46959409) is 5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2ncn(C3CCN(C(=O)CCc4ccc(C)o4)CC3)c(=O)c12.
What is the InChIKey of 5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PYAZGNKWHTYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-18-15(3)29-21-20(18)22(27)25(13-23-21)16-9-11-24(12-10-16)19(26)8-7-17-6-5-14(2)28-17/h5-6,13,16H,4,7-12H2,1-3H3.
What are the key properties of 5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.54 g/mol, XLogP of 4.03, 5 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-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46959409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).