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

C19H20N2OS2 — CID 2437655

IUPAC(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C19H20N2OS2/c1-12-7-8-14-15(11-12)24-17-16(14)18(22)21(19(23)20-17)10-9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyZGMDDXCAAKUXTC-LBPRGKRZSA-N
MW356.52 g/mol
LogP4.49
Rot. Bonds3

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

(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2437655) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2437655
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C19H20N2OS2/c1-12-7-8-14-15(11-12)24-17-16(14)18(22)21(19(23)20-17)10-9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyZGMDDXCAAKUXTC-LBPRGKRZSA-N
XLogP4.49
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[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-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3471855
(7R)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2433219
11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 713554
3-ethyl-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2928225
3-(2-methoxyethyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3565925
(6S)-3-benzyl-6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 899423
3-benzyl-6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3759134
(7R)-7-methyl-3-(2-methylpropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2394851
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7R)-3-(4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27518672
(7R)-7-tert-butyl-3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2097909
2-[[(7R)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2580803

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2437655) is (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)C1.
What is the InChIKey of (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZGMDDXCAAKUXTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-12-7-8-14-15(11-12)24-17-16(14)18(22)21(19(23)20-17)10-9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 356.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2437655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).