10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid

C16H14ClNO5S — CID 131728437

IUPAC10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
SMILESCNc1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)O)cc(C)c1O2
InChIInChI=1S/C16H14ClNO5S/c1-8-3-9(16(19)20)5-13-14(8)23-15-10(7-24(13,21)22)4-11(18-2)6-12(15)17/h3-6,18H,7H2,1-2H3,(H,19,20)
InChIKeyKTNOMSXXNIJMDC-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.47
Rot. Bonds2

About 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid

10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid (PubChem CID 131728437) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid.

Molecular Properties

Compound Name10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
PubChem CID131728437
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Name10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
SMILESCNc1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)O)cc(C)c1O2
InChIInChI=1S/C16H14ClNO5S/c1-8-3-9(16(19)20)5-13-14(8)23-15-10(7-24(13,21)22)4-11(18-2)6-12(15)17/h3-6,18H,7H2,1-2H3,(H,19,20)
InChIKeyKTNOMSXXNIJMDC-UHFFFAOYSA-N
XLogP3.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid with MolForge

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Related Compounds

sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 23692980
methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728519
methyl 10-chloro-8-[(2-chloroacetyl)-(2-chloroethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728447
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 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate
CID 131728532
4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid
CID 139948377
2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid
CID 86725233
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
CID 43659200

Frequently Asked Questions

What is the IUPAC name of 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
The IUPAC name of 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid (CID 131728437) is 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid.
What is the SMILES notation for 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
The canonical SMILES for 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid is CNc1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)O)cc(C)c1O2.
What is the InChIKey of 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
The InChIKey is KTNOMSXXNIJMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-8-3-9(16(19)20)5-13-14(8)23-15-10(7-24(13,21)22)4-11(18-2)6-12(15)17/h3-6,18H,7H2,1-2H3,(H,19,20).
What are the key properties of 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid has a molecular weight of 367.81 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid is sourced from PubChem (CID 131728437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).