2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H25N3O2S2 — CID 7247210

IUPAC2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H25N3O2S2/c1-4-13-7-5-6-8-21(13)15(22)10-24-9-14-19-17(23)16-11(2)12(3)25-18(16)20-14/h13H,4-10H2,1-3H3,(H,19,20,23)/t13-/m0/s1
InChIKeyMXIDGLJJDIXDPV-ZDUSSCGKSA-N
MW379.55 g/mol
LogP3.63
Rot. Bonds5

About 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7247210) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7247210
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H25N3O2S2/c1-4-13-7-5-6-8-21(13)15(22)10-24-9-14-19-17(23)16-11(2)12(3)25-18(16)20-14/h13H,4-10H2,1-3H3,(H,19,20,23)/t13-/m0/s1
InChIKeyMXIDGLJJDIXDPV-ZDUSSCGKSA-N
XLogP3.63
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1460304
2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 119631641
6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929075
6-methyl-5-[(2R)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929074
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7588734
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 11892289
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7247179
5,6-dimethyl-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2368549
2-[[1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 56512152
2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 66290130
2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47993878

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7247210) is 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@H]1CCCCN1C(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MXIDGLJJDIXDPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-4-13-7-5-6-8-21(13)15(22)10-24-9-14-19-17(23)16-11(2)12(3)25-18(16)20-14/h13H,4-10H2,1-3H3,(H,19,20,23)/t13-/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 379.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7247210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).