10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C24H30ClN5O4S — CID 11526469

About 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11526469) has the molecular formula C24H30ClN5O4S and a molecular weight of 520.06 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

• Compound Name: 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• PubChem CID: 11526469
• Molecular Formula: C24H30ClN5O4S
• Molecular Weight: 520.06 g/mol
• Exact Mass: 519.17
• IUPAC Name: 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• SMILES: CCN(CCN1CCCC1)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2
• InChI: InChI=1S/C24H30ClN5O4S/c1-3-30(9-8-29-6-4-5-7-29)18-11-17-14-35(32,33)20-12-16(23(31)28-24(26)27)10-15(2)21(20)34-22(17)19(25)13-18/h10-13H,3-9,14H2,1-2H3,(H4,26,27,28,31)
• InChIKey: QBNRGJPUBZJWRV-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 131.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.06
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The IUPAC name of 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11526469) is 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The canonical SMILES for 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is CCN(CCN1CCCC1)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2.

What is the InChIKey of 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The InChIKey is QBNRGJPUBZJWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4S/c1-3-30(9-8-29-6-4-5-7-29)18-11-17-14-35(32,33)20-12-16(23(31)28-24(26)27)10-15(2)21(20)34-22(17)19(25)13-18/h10-13H,3-9,14H2,1-2H3,(H4,26,27,28,31).

What are the key properties of 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 520.06 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-N-(diaminomethylidene)-8-[ethyl(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11526469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).