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

C26H25N3O3S2 — CID 2384825

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

(7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2384825) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2384825
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(C)c(-n2c(SCc3cccc([N+](=O)[O-])c3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1
• InChI: InChI=1S/C26H25N3O3S2/c1-15-7-9-17(3)21(11-15)28-25(30)23-20-10-8-16(2)12-22(20)34-24(23)27-26(28)33-14-18-5-4-6-19(13-18)29(31)32/h4-7,9,11,13,16H,8,10,12,14H2,1-3H3/t16-/m0/s1
• InChIKey: AIJNVDNAALGHPT-INIZCTEOSA-N
• XLogP: 6.39
• TPSA: 78.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2384825) is (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(-n2c(SCc3cccc([N+](=O)[O-])c3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1.

What is the InChIKey of (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is AIJNVDNAALGHPT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-15-7-9-17(3)21(11-15)28-25(30)23-20-10-8-16(2)12-22(20)34-24(23)27-26(28)33-14-18-5-4-6-19(13-18)29(31)32/h4-7,9,11,13,16H,8,10,12,14H2,1-3H3/t16-/m0/s1.

What are the key properties of (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 491.64 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2384825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).