6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid

C25H23ClN2O4S — CID 127045592

About 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid

6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid (PubChem CID 127045592) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid
• PubChem CID: 127045592
• Molecular Formula: C25H23ClN2O4S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.11
• IUPAC Name: 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid
• SMILES: O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cccc3c2N1CC1CC=CC31
• InChI: InChI=1S/C25H23ClN2O4S/c26-22-20(33-19-10-2-1-9-18(19)28(31)32)11-17-21(22)16-8-4-7-15-14-6-3-5-13(14)12-27(23(15)16)24(17)25(29)30/h1-4,6-10,13-14,17,20-22,24H,5,11-12H2,(H,29,30)
• InChIKey: LINVDAPEIYDTLW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?

The IUPAC name of 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid (CID 127045592) is 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid.

What is the SMILES notation for 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?

The canonical SMILES for 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid is O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cccc3c2N1CC1CC=CC31.

What is the InChIKey of 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?

The InChIKey is LINVDAPEIYDTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c26-22-20(33-19-10-2-1-9-18(19)28(31)32)11-17-21(22)16-8-4-7-15-14-6-3-5-13(14)12-27(23(15)16)24(17)25(29)30/h1-4,6-10,13-14,17,20-22,24H,5,11-12H2,(H,29,30).

What are the key properties of 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?

6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid has a molecular weight of 482.99 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid is sourced from PubChem (CID 127045592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).