methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate

C22H20N2O5S — CID 3208303

IUPACmethyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(=O)OC)c1)OCO3
InChIInChI=1S/C22H20N2O5S/c1-3-13-7-15-9-18-19(29-12-28-18)10-17(15)24-21(13)30-11-20(25)23-16-6-4-5-14(8-16)22(26)27-2/h4-10H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyLXBKGUXTCGROAT-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.04
Rot. Bonds6

About methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate

methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3208303) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3208303
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(=O)OC)c1)OCO3
InChIInChI=1S/C22H20N2O5S/c1-3-13-7-15-9-18-19(29-12-28-18)10-17(15)24-21(13)30-11-20(25)23-16-6-4-5-14(8-16)22(26)27-2/h4-10H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyLXBKGUXTCGROAT-UHFFFAOYSA-N
XLogP4.04
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3208272
2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3208331
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3208250
N-(2,5-dimethoxyphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208256
N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide
CID 3208297
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
methyl 3-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 1435010
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3208285
methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 1173353
N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 3208347
N-(2-ethoxyphenyl)-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 1173474
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate (CID 3208303) is methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate is CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(=O)OC)c1)OCO3.
What is the InChIKey of methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is LXBKGUXTCGROAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-13-7-15-9-18-19(29-12-28-18)10-17(15)24-21(13)30-11-20(25)23-16-6-4-5-14(8-16)22(26)27-2/h4-10H,3,11-12H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 424.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3208303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).