8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C17H18N4O4S — CID 11545260

IUPAC8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(N)cc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C17H18N4O4S/c1-8-3-10(16(22)21-17(19)20)6-13-15(8)25-14-9(2)4-12(18)5-11(14)7-26(13,23)24/h3-6H,7,18H2,1-2H3,(H4,19,20,21,22)
InChIKeyLDWILNLSEUINEC-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.38
Rot. Bonds1

About 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11545260) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11545260
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(N)cc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C17H18N4O4S/c1-8-3-10(16(22)21-17(19)20)6-13-15(8)25-14-9(2)4-12(18)5-11(14)7-26(13,23)24/h3-6H,7,18H2,1-2H3,(H4,19,20,21,22)
InChIKeyLDWILNLSEUINEC-UHFFFAOYSA-N
XLogP1.38
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11545260) is 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(N)cc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2.
What is the InChIKey of 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is LDWILNLSEUINEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-8-3-10(16(22)21-17(19)20)6-13-15(8)25-14-9(2)4-12(18)5-11(14)7-26(13,23)24/h3-6H,7,18H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11545260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).