(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H25N3O2S — CID 31481004

IUPAC(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)N4CCC(O)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H25N3O2S/c1-10-3-4-13-14(9-10)24-18-15(13)17(23)19-16(20-18)11(2)21-7-5-12(22)6-8-21/h10-12,22H,3-9H2,1-2H3,(H,19,20,23)/t10-,11-/m0/s1
InChIKeyMHMDFBWCZRBIMD-QWRGUYRKSA-N
MW347.48 g/mol
LogP2.63
Rot. Bonds2

About (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 31481004) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID31481004
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)N4CCC(O)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H25N3O2S/c1-10-3-4-13-14(9-10)24-18-15(13)17(23)19-16(20-18)11(2)21-7-5-12(22)6-8-21/h10-12,22H,3-9H2,1-2H3,(H,19,20,23)/t10-,11-/m0/s1
InChIKeyMHMDFBWCZRBIMD-QWRGUYRKSA-N
XLogP2.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119904420
2-[1-(4-benzoylpiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16583016
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(3S)-1-[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidine-3-carboxamide
CID 8585411
(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586144
5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid
CID 122121662
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 86825521
2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46444665
2-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 120771987
7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46807735

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 31481004) is (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc([C@H](C)N4CCC(O)CC4)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MHMDFBWCZRBIMD-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-10-3-4-13-14(9-10)24-18-15(13)17(23)19-16(20-18)11(2)21-7-5-12(22)6-8-21/h10-12,22H,3-9H2,1-2H3,(H,19,20,23)/t10-,11-/m0/s1.
What are the key properties of (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 347.48 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31481004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).