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

C25H30ClN5O6S — CID 11497796

IUPAC10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCOCC(=O)N(CCN1CCCC1)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2
InChIInChI=1S/C25H30ClN5O6S/c1-15-9-16(24(33)29-25(27)28)11-20-22(15)37-23-17(14-38(20,34)35)10-18(12-19(23)26)31(21(32)13-36-2)8-7-30-5-3-4-6-30/h9-12H,3-8,13-14H2,1-2H3,(H4,27,28,29,33)
InChIKeyRUBYMEUVCGEBON-UHFFFAOYSA-N
MW564.06 g/mol
LogP2.22
Rot. Bonds7

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

10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11497796) has the molecular formula C25H30ClN5O6S and a molecular weight of 564.06 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11497796
Molecular FormulaC25H30ClN5O6S
Molecular Weight564.06 g/mol
Exact Mass563.16
IUPAC Name10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCOCC(=O)N(CCN1CCCC1)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2
InChIInChI=1S/C25H30ClN5O6S/c1-15-9-16(24(33)29-25(27)28)11-20-22(15)37-23-17(14-38(20,34)35)10-18(12-19(23)26)31(21(32)13-36-2)8-7-30-5-3-4-6-30/h9-12H,3-8,13-14H2,1-2H3,(H4,27,28,29,33)
InChIKeyRUBYMEUVCGEBON-UHFFFAOYSA-N
XLogP2.22
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(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-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11497796) is 10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(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-[(2-methoxyacetyl)-(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-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is COCC(=O)N(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-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is RUBYMEUVCGEBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O6S/c1-15-9-16(24(33)29-25(27)28)11-20-22(15)37-23-17(14-38(20,34)35)10-18(12-19(23)26)31(21(32)13-36-2)8-7-30-5-3-4-6-30/h9-12H,3-8,13-14H2,1-2H3,(H4,27,28,29,33).
What are the key properties of 10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 564.06 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-8-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11497796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).