(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C22H19NO5S — CID 7848426

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4c(c3)NC(=O)CCS4)cc(=O)oc2c1C
InChIInChI=1S/C22H19NO5S/c1-12-3-5-16-15(10-20(25)28-21(16)13(12)2)11-27-22(26)14-4-6-18-17(9-14)23-19(24)7-8-29-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyPGDDYXYZNJEHBP-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.20
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848426) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848426
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4c(c3)NC(=O)CCS4)cc(=O)oc2c1C
InChIInChI=1S/C22H19NO5S/c1-12-3-5-16-15(10-20(25)28-21(16)13(12)2)11-27-22(26)14-4-6-18-17(9-14)23-19(24)7-8-29-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyPGDDYXYZNJEHBP-UHFFFAOYSA-N
XLogP4.20
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848238
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848134
(4-methylsulfanylphenyl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848841
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506050
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848426) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is Cc1ccc2c(COC(=O)c3ccc4c(c3)NC(=O)CCS4)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is PGDDYXYZNJEHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-12-3-5-16-15(10-20(25)28-21(16)13(12)2)11-27-22(26)14-4-6-18-17(9-14)23-19(24)7-8-29-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,24).
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).