2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H30N2OS2 — CID 3695028

IUPAC2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C(C)CCC3
InChIInChI=1S/C24H30N2OS2/c1-4-5-6-7-15-28-24-25-22-21(20-17(3)9-8-10-19(20)29-22)23(27)26(24)18-13-11-16(2)12-14-18/h11-14,17H,4-10,15H2,1-3H3
InChIKeyAMIVHAIFHNGABY-UHFFFAOYSA-N
MW426.65 g/mol
LogP6.87
Rot. Bonds7

About 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3695028) has the molecular formula C24H30N2OS2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3695028
Molecular FormulaC24H30N2OS2
Molecular Weight426.65 g/mol
Exact Mass426.18
IUPAC Name2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C(C)CCC3
InChIInChI=1S/C24H30N2OS2/c1-4-5-6-7-15-28-24-25-22-21(20-17(3)9-8-10-19(20)29-22)23(27)26(24)18-13-11-16(2)12-14-18/h11-14,17H,4-10,15H2,1-3H3
InChIKeyAMIVHAIFHNGABY-UHFFFAOYSA-N
XLogP6.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40923643
2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3793264
ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 40637666
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
12-ethyl-5-hexylsulfanyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331832
5-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]pentanenitrile
CID 112780672
2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3832540
3-(4-methylphenyl)-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3276165
5-butylsulfanyl-12-ethyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331831
7-tert-butyl-3-(4-methoxyphenyl)-2-octylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849270
11-ethyl-4-(4-methylphenyl)-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849596
N-butan-2-yl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3973406

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3695028) is 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C(C)CCC3.
What is the InChIKey of 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AMIVHAIFHNGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS2/c1-4-5-6-7-15-28-24-25-22-21(20-17(3)9-8-10-19(20)29-22)23(27)26(24)18-13-11-16(2)12-14-18/h11-14,17H,4-10,15H2,1-3H3.
What are the key properties of 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 426.65 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3695028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).