(1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C24H21ClN2O4S2 — CID 98145559

About (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 98145559) has the molecular formula C24H21ClN2O4S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 98145559
• Molecular Formula: C24H21ClN2O4S2
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.06
• IUPAC Name: (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2
• InChI: InChI=1S/C24H21ClN2O4S2/c25-17-4-2-1-3-14(17)11-31-18-8-7-15(27(29)30)10-16(18)20-19-12-5-6-13(9-12)21(19)32-23-22(20)33-24(28)26-23/h1-4,7-8,10,12-13,19-21H,5-6,9,11H2,(H,26,28)/t12-,13-,19-,20+,21-/m1/s1
• InChIKey: QOGOWCLXSZOUGF-ZCSMABDTSA-N
• XLogP: 6.23
• TPSA: 85.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', '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 (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 98145559) is (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2.

What is the InChIKey of (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is QOGOWCLXSZOUGF-ZCSMABDTSA-N. The full InChI is InChI=1S/C24H21ClN2O4S2/c25-17-4-2-1-3-14(17)11-31-18-8-7-15(27(29)30)10-16(18)20-19-12-5-6-13(9-12)21(19)32-23-22(20)33-24(28)26-23/h1-4,7-8,10,12-13,19-21H,5-6,9,11H2,(H,26,28)/t12-,13-,19-,20+,21-/m1/s1.

What are the key properties of (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 501.03 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 98145559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).