(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C14H18N2O3S2 — CID 28525610

IUPAC(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc(SC[C@H](O)CO)[nH]c(=O)c23)C1
InChIInChI=1S/C14H18N2O3S2/c1-7-2-3-9-10(4-7)21-13-11(9)12(19)15-14(16-13)20-6-8(18)5-17/h7-8,17-18H,2-6H2,1H3,(H,15,16,19)/t7-,8-/m1/s1
InChIKeyYKERRRWILQSTNP-HTQZYQBOSA-N
MW326.44 g/mol
LogP1.55
Rot. Bonds4

About (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 28525610) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID28525610
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc(SC[C@H](O)CO)[nH]c(=O)c23)C1
InChIInChI=1S/C14H18N2O3S2/c1-7-2-3-9-10(4-7)21-13-11(9)12(19)15-14(16-13)20-6-8(18)5-17/h7-8,17-18H,2-6H2,1H3,(H,15,16,19)/t7-,8-/m1/s1
InChIKeyYKERRRWILQSTNP-HTQZYQBOSA-N
XLogP1.55
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17399638
2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 8783872
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893
N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7575563
N-cyclopentyl-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460126
7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3153405
(7R)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784026
(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
N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44639703
(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40861654
N-methyl-N-(4-methylcyclohexyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8784030
(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2239043

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 28525610) is (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3nc(SC[C@H](O)CO)[nH]c(=O)c23)C1.
What is the InChIKey of (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YKERRRWILQSTNP-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-7-2-3-9-10(4-7)21-13-11(9)12(19)15-14(16-13)20-6-8(18)5-17/h7-8,17-18H,2-6H2,1H3,(H,15,16,19)/t7-,8-/m1/s1.
What are the key properties of (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 326.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28525610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).