[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C19H18ClNO5S — CID 8567754

IUPAC[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCSc1ccc(CN(C)C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H18ClNO5S/c1-21(9-12-3-5-14(27-2)6-4-12)17(22)10-24-19(23)13-7-15(20)18-16(8-13)25-11-26-18/h3-8H,9-11H2,1-2H3
InChIKeyVKQKTRVUYAGCEV-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.61
Rot. Bonds6

About [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8567754) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8567754
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCSc1ccc(CN(C)C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H18ClNO5S/c1-21(9-12-3-5-14(27-2)6-4-12)17(22)10-24-19(23)13-7-15(20)18-16(8-13)25-11-26-18/h3-8H,9-11H2,1-2H3
InChIKeyVKQKTRVUYAGCEV-UHFFFAOYSA-N
XLogP3.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567769
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 35152215
[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567838
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343215
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39859557
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644632

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8567754) is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is CSc1ccc(CN(C)C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is VKQKTRVUYAGCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-21(9-12-3-5-14(27-2)6-4-12)17(22)10-24-19(23)13-7-15(20)18-16(8-13)25-11-26-18/h3-8H,9-11H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8567754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).