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

C19H17N3O2S2 — CID 7756425

IUPAC(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(CSc4nc5ccccc5o4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H17N3O2S2/c1-10-6-7-11-14(8-10)26-18-16(11)17(23)21-15(22-18)9-25-19-20-12-4-2-3-5-13(12)24-19/h2-5,10H,6-9H2,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeyHFRANZWCIKHDOH-JTQLQIEISA-N
MW383.50 g/mol
LogP4.54
Rot. Bonds3

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

(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7756425) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7756425
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(CSc4nc5ccccc5o4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H17N3O2S2/c1-10-6-7-11-14(8-10)26-18-16(11)17(23)21-15(22-18)9-25-19-20-12-4-2-3-5-13(12)24-19/h2-5,10H,6-9H2,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeyHFRANZWCIKHDOH-JTQLQIEISA-N
XLogP4.54
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-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

7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4287435
(7R)-7-methyl-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460160
(7S)-2-[(2-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928913
(7S)-7-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390151
methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135785215
(7S)-2-[(4-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928911
(7S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390483
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
7-methyl-2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3883741
(7S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41124062

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7756425) is (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc(CSc4nc5ccccc5o4)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HFRANZWCIKHDOH-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-10-6-7-11-14(8-10)26-18-16(11)17(23)21-15(22-18)9-25-19-20-12-4-2-3-5-13(12)24-19/h2-5,10H,6-9H2,1H3,(H,21,22,23)/t10-/m0/s1.
What are the key properties of (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 383.50 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7756425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).