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

C22H26ClN5O5S — CID 11533542

IUPAC8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCC(=O)N(CCN(C)C)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2
InChIInChI=1S/C22H26ClN5O5S/c1-12-7-14(21(30)26-22(24)25)9-18-19(12)33-20-15(11-34(18,31)32)8-16(10-17(20)23)28(13(2)29)6-5-27(3)4/h7-10H,5-6,11H2,1-4H3,(H4,24,25,26,30)
InChIKeyJYAYEGCCEPKCAP-UHFFFAOYSA-N
MW508.00 g/mol
LogP2.06
Rot. Bonds5

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

8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11533542) has the molecular formula C22H26ClN5O5S and a molecular weight of 508.00 g/mol. Its IUPAC name is 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11533542
Molecular FormulaC22H26ClN5O5S
Molecular Weight508.00 g/mol
Exact Mass507.13
IUPAC Name8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCC(=O)N(CCN(C)C)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2
InChIInChI=1S/C22H26ClN5O5S/c1-12-7-14(21(30)26-22(24)25)9-18-19(12)33-20-15(11-34(18,31)32)8-16(10-17(20)23)28(13(2)29)6-5-27(3)4/h7-10H,5-6,11H2,1-4H3,(H4,24,25,26,30)
InChIKeyJYAYEGCCEPKCAP-UHFFFAOYSA-N
XLogP2.06
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11533542) is 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is CC(=O)N(CCN(C)C)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2.
What is the InChIKey of 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is JYAYEGCCEPKCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O5S/c1-12-7-14(21(30)26-22(24)25)9-18-19(12)33-20-15(11-34(18,31)32)8-16(10-17(20)23)28(13(2)29)6-5-27(3)4/h7-10H,5-6,11H2,1-4H3,(H4,24,25,26,30).
What are the key properties of 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[acetyl-[2-(dimethylamino)ethyl]amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11533542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).