3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide

C25H31N3O2S2 — CID 55993217

IUPAC3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c(CCNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)c1
InChIInChI=1S/C25H31N3O2S2/c1-15-12-16(2)18(17(3)13-15)8-10-26-22(29)9-11-31-14-21-27-24(30)23-19-6-4-5-7-20(19)32-25(23)28-21/h12-13H,4-11,14H2,1-3H3,(H,26,29)(H,27,28,30)
InChIKeyXPHKHHYKLQSREE-UHFFFAOYSA-N
MW469.68 g/mol
LogP4.77
Rot. Bonds8

About 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide

3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide (PubChem CID 55993217) has the molecular formula C25H31N3O2S2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
PubChem CID55993217
Molecular FormulaC25H31N3O2S2
Molecular Weight469.68 g/mol
Exact Mass469.19
IUPAC Name3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c(CCNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)c1
InChIInChI=1S/C25H31N3O2S2/c1-15-12-16(2)18(17(3)13-15)8-10-26-22(29)9-11-31-14-21-27-24(30)23-19-6-4-5-7-20(19)32-25(23)28-21/h12-13H,4-11,14H2,1-3H3,(H,26,29)(H,27,28,30)
InChIKeyXPHKHHYKLQSREE-UHFFFAOYSA-N
XLogP4.77
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide with MolForge

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Related Compounds

N-(2-fluoro-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26645412
N-[(4-chlorophenyl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27660364
N-[2-(N-methylanilino)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24655102
N-(2-methoxy-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26721897
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
CID 55333314
N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 42989627
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
N-[(2-methoxy-4-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55539886
N-[2-(4-chlorophenoxy)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 26663239
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
2-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]-1,3-thiazole-4-carboxamide
CID 167759048
N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
The IUPAC name of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide (CID 55993217) is 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide is Cc1cc(C)c(CCNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)c1.
What is the InChIKey of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
The InChIKey is XPHKHHYKLQSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S2/c1-15-12-16(2)18(17(3)13-15)8-10-26-22(29)9-11-31-14-21-27-24(30)23-19-6-4-5-7-20(19)32-25(23)28-21/h12-13H,4-11,14H2,1-3H3,(H,26,29)(H,27,28,30).
What are the key properties of 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide has a molecular weight of 469.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 55993217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).