(1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C21H17Cl2NO2S2 — CID 98147213

About (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 98147213) has the molecular formula C21H17Cl2NO2S2 and a molecular weight of 450.41 g/mol. Its IUPAC name is (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 98147213
• Molecular Formula: C21H17Cl2NO2S2
• Molecular Weight: 450.41 g/mol
• Exact Mass: 449.01
• IUPAC Name: (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-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](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1[C@@H]3CC[C@H](C3)[C@@H]1S2
• InChI: InChI=1S/C21H17Cl2NO2S2/c22-11-3-4-13(23)12(8-11)14-5-6-15(26-14)17-16-9-1-2-10(7-9)18(16)27-20-19(17)28-21(25)24-20/h3-6,8-10,16-18H,1-2,7H2,(H,24,25)/t9-,10-,16-,17-,18+/m1/s1
• InChIKey: BTCQDSXCVJQHHZ-HUZRQHKPSA-N
• XLogP: 6.66
• TPSA: 46.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.41
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 98147213) is (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-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,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-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](c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1[C@@H]3CC[C@H](C3)[C@@H]1S2.

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

The InChIKey is BTCQDSXCVJQHHZ-HUZRQHKPSA-N. The full InChI is InChI=1S/C21H17Cl2NO2S2/c22-11-3-4-13(23)12(8-11)14-5-6-15(26-14)17-16-9-1-2-10(7-9)18(16)27-20-19(17)28-21(25)24-20/h3-6,8-10,16-18H,1-2,7H2,(H,24,25)/t9-,10-,16-,17-,18+/m1/s1.

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

(1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 450.41 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 98147213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).