N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide

C27H33N5O6S — CID 98398561

About N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide

N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide (PubChem CID 98398561) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide
• PubChem CID: 98398561
• Molecular Formula: C27H33N5O6S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide
• SMILES: CCCCCCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C[C@@H](C)CC3
• InChI: InChI=1S/C27H33N5O6S/c1-3-4-5-6-7-8-9-10-23-28-26-24(21-13-17(2)11-12-22(21)39-26)27(34)30(23)29-25(33)18-14-19(31(35)36)16-20(15-18)32(37)38/h14-17H,3-13H2,1-2H3,(H,29,33)/t17-/m0/s1
• InChIKey: YNMOOKQFMWSWJP-KRWDZBQOSA-N
• XLogP: 6.08
• TPSA: 150.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide?

The IUPAC name of N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide (CID 98398561) is N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide.

What is the SMILES notation for N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide?

The canonical SMILES for N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide is CCCCCCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C[C@@H](C)CC3.

What is the InChIKey of N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide?

The InChIKey is YNMOOKQFMWSWJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-3-4-5-6-7-8-9-10-23-28-26-24(21-13-17(2)11-12-22(21)39-26)27(34)30(23)29-25(33)18-14-19(31(35)36)16-20(15-18)32(37)38/h14-17H,3-13H2,1-2H3,(H,29,33)/t17-/m0/s1.

What are the key properties of N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide?

N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide has a molecular weight of 555.66 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-methyl-2-nonyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 98398561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).