3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H22N2O2S2 — CID 1069499

IUPAC3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3
InChIInChI=1S/C21H22N2O2S2/c1-13(2)12-26-21-22-19-18(16-6-4-5-7-17(16)27-19)20(24)23(21)14-8-10-15(25-3)11-9-14/h8-11H,1,4-7,12H2,2-3H3
InChIKeyMHPNJAJNUIWRAB-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.00
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1069499) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1069499
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3
InChIInChI=1S/C21H22N2O2S2/c1-13(2)12-26-21-22-19-18(16-6-4-5-7-17(16)27-19)20(24)23(21)14-8-10-15(25-3)11-9-14/h8-11H,1,4-7,12H2,2-3H3
InChIKeyMHPNJAJNUIWRAB-UHFFFAOYSA-N
XLogP5.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
butyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3610403
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2434580
11-(2-methoxyphenyl)-10-(2-methylprop-2-enylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1293574
10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 23849861
11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
(2S)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7807642

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1069499) is 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MHPNJAJNUIWRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-13(2)12-26-21-22-19-18(16-6-4-5-7-17(16)27-19)20(24)23(21)14-8-10-15(25-3)11-9-14/h8-11H,1,4-7,12H2,2-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 398.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1069499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).