2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C19H21N3O2S3 — CID 7247154

IUPAC2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C19H21N3O2S3/c1-11-5-3-6-12(2)22(11)15(23)10-27-19-20-17(24)16-13(9-26-18(16)21-19)14-7-4-8-25-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,20,21,24)/t11-,12-/m0/s1
InChIKeyAQHAPJMNHMZYDF-RYUDHWBXSA-N
MW419.60 g/mol
LogP4.59
Rot. Bonds4

About 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7247154) has the molecular formula C19H21N3O2S3 and a molecular weight of 419.60 g/mol. Its IUPAC name is 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7247154
Molecular FormulaC19H21N3O2S3
Molecular Weight419.60 g/mol
Exact Mass419.08
IUPAC Name2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C19H21N3O2S3/c1-11-5-3-6-12(2)22(11)15(23)10-27-19-20-17(24)16-13(9-26-18(16)21-19)14-7-4-8-25-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,20,21,24)/t11-,12-/m0/s1
InChIKeyAQHAPJMNHMZYDF-RYUDHWBXSA-N
XLogP4.59
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7247124
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171564
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
1-(2,6-dimethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5221955
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7857257
(2R)-N-cyclopentyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7247132
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 7247141
N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7587928
(7R)-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391272
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118730
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7246640

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7247154) is 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AQHAPJMNHMZYDF-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H21N3O2S3/c1-11-5-3-6-12(2)22(11)15(23)10-27-19-20-17(24)16-13(9-26-18(16)21-19)14-7-4-8-25-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,20,21,24)/t11-,12-/m0/s1.
What are the key properties of 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 419.60 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7247154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).