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

C22H25ClN2O6S — CID 131728454

IUPACmethyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(NCCN3CCOCC3)cc(Cl)c1O2
InChIInChI=1S/C22H25ClN2O6S/c1-14-9-15(22(26)29-2)11-19-20(14)31-21-16(13-32(19,27)28)10-17(12-18(21)23)24-3-4-25-5-7-30-8-6-25/h9-12,24H,3-8,13H2,1-2H3
InChIKeyJCHGYTWWGKDPNN-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.26
Rot. Bonds5

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

methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 131728454) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
PubChem CID131728454
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Namemethyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(NCCN3CCOCC3)cc(Cl)c1O2
InChIInChI=1S/C22H25ClN2O6S/c1-14-9-15(22(26)29-2)11-19-20(14)31-21-16(13-32(19,27)28)10-17(12-18(21)23)24-3-4-25-5-7-30-8-6-25/h9-12,24H,3-8,13H2,1-2H3
InChIKeyJCHGYTWWGKDPNN-UHFFFAOYSA-N
XLogP3.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 10-chloro-8-[ethyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728473
8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11519625
methyl 3-hydroxy-5-(2-morpholin-4-ylethylamino)benzoate
CID 163959263
10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11720680
3-chloro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28568493
10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 146033216
methyl 4-[[6-(2-morpholin-4-ylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109344521
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
2-methyl-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 81282507
methyl 4-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-2-carboxylate
CID 66287425
N-(3-chloro-4-methoxyphenyl)-5-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 109185866

Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The IUPAC name of methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (CID 131728454) is methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.
What is the SMILES notation for methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The canonical SMILES for methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(NCCN3CCOCC3)cc(Cl)c1O2.
What is the InChIKey of methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The InChIKey is JCHGYTWWGKDPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-14-9-15(22(26)29-2)11-19-20(14)31-21-16(13-32(19,27)28)10-17(12-18(21)23)24-3-4-25-5-7-30-8-6-25/h9-12,24H,3-8,13H2,1-2H3.
What are the key properties of methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 480.97 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is sourced from PubChem (CID 131728454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).