2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H21N3O2S — CID 99850810

IUPAC2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H](C)N3CCC[C@@H](O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H21N3O2S/c1-8-10(3)21-15-12(8)14(20)16-13(17-15)9(2)18-6-4-5-11(19)7-18/h9,11,19H,4-7H2,1-3H3,(H,16,17,20)/t9-,11+/m0/s1
InChIKeyFDIUTMSSSLFGIW-GXSJLCMTSA-N
MW307.42 g/mol
LogP2.12
Rot. Bonds2

About 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 99850810) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID99850810
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H](C)N3CCC[C@@H](O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H21N3O2S/c1-8-10(3)21-15-12(8)14(20)16-13(17-15)9(2)18-6-4-5-11(19)7-18/h9,11,19H,4-7H2,1-3H3,(H,16,17,20)/t9-,11+/m0/s1
InChIKeyFDIUTMSSSLFGIW-GXSJLCMTSA-N
XLogP2.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111113875
2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 98938128
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55849785
2-[1-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86976470
ethyl 1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
CID 51167935
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 111332520
2-[1-[3-(cyclopropylmethyl)-4-oxoimidazolidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 146129076
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]thiophene-3-carboxamide
CID 47550028
5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52506824
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548315
2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31379835
2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9269859

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 99850810) is 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@H](C)N3CCC[C@@H](O)C3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FDIUTMSSSLFGIW-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-8-10(3)21-15-12(8)14(20)16-13(17-15)9(2)18-6-4-5-11(19)7-18/h9,11,19H,4-7H2,1-3H3,(H,16,17,20)/t9-,11+/m0/s1.
What are the key properties of 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 307.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 99850810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).