10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C24H31ClN6O5S — CID 11512320

IUPAC10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NCCNCCN3CCOCC3)cc1CS2(=O)=O
InChIInChI=1S/C24H31ClN6O5S/c1-15-10-16(23(32)30-24(26)27)12-20-21(15)36-22-17(14-37(20,33)34)11-18(13-19(22)25)29-3-2-28-4-5-31-6-8-35-9-7-31/h10-13,28-29H,2-9,14H2,1H3,(H4,26,27,30,32)
InChIKeyCGTYFXWJZWLSSH-UHFFFAOYSA-N
MW551.07 g/mol
LogP1.48
Rot. Bonds8

About 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11512320) has the molecular formula C24H31ClN6O5S and a molecular weight of 551.07 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11512320
Molecular FormulaC24H31ClN6O5S
Molecular Weight551.07 g/mol
Exact Mass550.18
IUPAC Name10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NCCNCCN3CCOCC3)cc1CS2(=O)=O
InChIInChI=1S/C24H31ClN6O5S/c1-15-10-16(23(32)30-24(26)27)12-20-21(15)36-22-17(14-37(20,33)34)11-18(13-19(22)25)29-3-2-28-4-5-31-6-8-35-9-7-31/h10-13,28-29H,2-9,14H2,1H3,(H4,26,27,30,32)
InChIKeyCGTYFXWJZWLSSH-UHFFFAOYSA-N
XLogP1.48
TPSA161.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11512320) is 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NCCNCCN3CCOCC3)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is CGTYFXWJZWLSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O5S/c1-15-10-16(23(32)30-24(26)27)12-20-21(15)36-22-17(14-37(20,33)34)11-18(13-19(22)25)29-3-2-28-4-5-31-6-8-35-9-7-31/h10-13,28-29H,2-9,14H2,1H3,(H4,26,27,30,32).
What are the key properties of 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 551.07 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-1-methyl-8-[2-(2-morpholin-4-ylethylamino)ethylamino]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11512320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).