benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate

C35H22F3N5O4S3 — CID 174005295

About benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate

benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate (PubChem CID 174005295) has the molecular formula C35H22F3N5O4S3 and a molecular weight of 729.79 g/mol. Its IUPAC name is benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate.

Molecular Properties

• Compound Name: benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate
• PubChem CID: 174005295
• Molecular Formula: C35H22F3N5O4S3
• Molecular Weight: 729.79 g/mol
• Exact Mass: 729.08
• IUPAC Name: benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate
• SMILES: O=C1C(=O)C2CC(C(F)(F)F)CCC2/C1=N/c1cnc(-c2cc3c(s2)c2sc4ccccc4c2n3C(=O)OCc2ccccc2)c2nsnc12
• InChI: InChI=1S/C35H22F3N5O4S3/c36-35(37,38)17-10-11-18-20(12-17)30(44)31(45)25(18)40-21-14-39-27(28-26(21)41-50-42-28)24-13-22-32(49-24)33-29(19-8-4-5-9-23(19)48-33)43(22)34(46)47-15-16-6-2-1-3-7-16/h1-9,13-14,17-18,20H,10-12,15H2/b40-25-
• InChIKey: CMQLHFSIMQNLII-QNHWSJEBSA-N
• XLogP: 9.14
• TPSA: 116.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.79
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate?

The IUPAC name of benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate (CID 174005295) is benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate.

What is the SMILES notation for benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate?

The canonical SMILES for benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate is O=C1C(=O)C2CC(C(F)(F)F)CCC2/C1=N/c1cnc(-c2cc3c(s2)c2sc4ccccc4c2n3C(=O)OCc2ccccc2)c2nsnc12.

What is the InChIKey of benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate?

The InChIKey is CMQLHFSIMQNLII-QNHWSJEBSA-N. The full InChI is InChI=1S/C35H22F3N5O4S3/c36-35(37,38)17-10-11-18-20(12-17)30(44)31(45)25(18)40-21-14-39-27(28-26(21)41-50-42-28)24-13-22-32(49-24)33-29(19-8-4-5-9-23(19)48-33)43(22)34(46)47-15-16-6-2-1-3-7-16/h1-9,13-14,17-18,20H,10-12,15H2/b40-25-.

What are the key properties of benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate?

benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate has a molecular weight of 729.79 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate is sourced from PubChem (CID 174005295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).