3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H31N3O2S2 — CID 4047962

IUPAC3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2C2CCCCC2)SC(C)C3)CC1
InChIInChI=1S/C21H31N3O2S2/c1-14-8-10-23(11-9-14)18(25)13-27-21-22-17-12-15(2)28-19(17)20(26)24(21)16-6-4-3-5-7-16/h14-16H,3-13H2,1-2H3
InChIKeyZKUIQFVYYQYPCE-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.14
Rot. Bonds4

About 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4047962) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4047962
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC Name3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2C2CCCCC2)SC(C)C3)CC1
InChIInChI=1S/C21H31N3O2S2/c1-14-8-10-23(11-9-14)18(25)13-27-21-22-17-12-15(2)28-19(17)20(26)24(21)16-6-4-3-5-7-16/h14-16H,3-13H2,1-2H3
InChIKeyZKUIQFVYYQYPCE-UHFFFAOYSA-N
XLogP4.14
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4047962) is 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1CCN(C(=O)CSc2nc3c(c(=O)n2C2CCCCC2)SC(C)C3)CC1.
What is the InChIKey of 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZKUIQFVYYQYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-14-8-10-23(11-9-14)18(25)13-27-21-22-17-12-15(2)28-19(17)20(26)24(21)16-6-4-3-5-7-16/h14-16H,3-13H2,1-2H3.
What are the key properties of 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 421.63 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4047962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).