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

C26H24N2O2S2 — CID 40923643

IUPAC(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)[C@@H](C)CCC4)cc1
InChIInChI=1S/C26H24N2O2S2/c1-16-11-13-19(14-12-16)28-25(30)23-22-17(2)7-6-10-21(22)32-24(23)27-26(28)31-15-20(29)18-8-4-3-5-9-18/h3-5,8-9,11-14,17H,6-7,10,15H2,1-2H3/t17-/m0/s1
InChIKeyBBCQLRDTLCFTPO-KRWDZBQOSA-N
MW460.62 g/mol
LogP6.17
Rot. Bonds5

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

(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40923643) has the molecular formula C26H24N2O2S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID40923643
Molecular FormulaC26H24N2O2S2
Molecular Weight460.62 g/mol
Exact Mass460.13
IUPAC Name(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)[C@@H](C)CCC4)cc1
InChIInChI=1S/C26H24N2O2S2/c1-16-11-13-19(14-12-16)28-25(30)23-22-17(2)7-6-10-21(22)32-24(23)27-26(28)31-15-20(29)18-8-4-3-5-9-18/h3-5,8-9,11-14,17H,6-7,10,15H2,1-2H3/t17-/m0/s1
InChIKeyBBCQLRDTLCFTPO-KRWDZBQOSA-N
XLogP6.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3793264
2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3695028
2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3832540
11-benzyl-4-(4-methylphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849450
N-[2-[[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]acetyl]benzamide
CID 16569576
N-methyl-2-[[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]-N-phenylacetamide
CID 35645824
N-benzyl-2-[[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]acetamide
CID 35645864
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
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
4-(3-methoxyphenyl)-5-phenacylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2364739
N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4850047

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40923643) is (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)[C@@H](C)CCC4)cc1.
What is the InChIKey of (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BBCQLRDTLCFTPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N2O2S2/c1-16-11-13-19(14-12-16)28-25(30)23-22-17(2)7-6-10-21(22)32-24(23)27-26(28)31-15-20(29)18-8-4-3-5-9-18/h3-5,8-9,11-14,17H,6-7,10,15H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 460.62 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40923643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).