[(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

C48H44ClF3N2O4S2 — CID 145152140

About [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

[(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 145152140) has the molecular formula C48H44ClF3N2O4S2 and a molecular weight of 869.47 g/mol. Its IUPAC name is [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
• PubChem CID: 145152140
• Molecular Formula: C48H44ClF3N2O4S2
• Molecular Weight: 869.47 g/mol
• Exact Mass: 868.24
• IUPAC Name: [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
• SMILES: CCCCCC(CSCl)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(C)F)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21
• InChI: InChI=1S/C48H44ClF3N2O4S2/c1-4-5-6-15-32(28-60-49)27-54-41-23-22-33(25-38(41)39-26-40(35-17-9-10-18-36(35)45(39)54)46(55)34-16-8-7-14-30(34)2)44(53-58-47(56)43-21-13-24-59-43)37-19-11-12-20-42(37)57-29-48(51,52)31(3)50/h7-14,16-26,31-32H,4-6,15,27-29H2,1-3H3/b53-44+
• InChIKey: JKQPUPCXHHMAIR-FVHAFUQPSA-N
• XLogP: 13.61
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.47
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

The IUPAC name of [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (CID 145152140) is [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.

What is the SMILES notation for [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

The canonical SMILES for [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is CCCCCC(CSCl)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(C)F)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21.

What is the InChIKey of [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

The InChIKey is JKQPUPCXHHMAIR-FVHAFUQPSA-N. The full InChI is InChI=1S/C48H44ClF3N2O4S2/c1-4-5-6-15-32(28-60-49)27-54-41-23-22-33(25-38(41)39-26-40(35-17-9-10-18-36(35)45(39)54)46(55)34-16-8-7-14-30(34)2)44(53-58-47(56)43-21-13-24-59-43)37-19-11-12-20-42(37)57-29-48(51,52)31(3)50/h7-14,16-26,31-32H,4-6,15,27-29H2,1-3H3/b53-44+.

What are the key properties of [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

[(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate has a molecular weight of 869.47 g/mol, XLogP of 13.61, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 145152140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).