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

C21H18N2O5S — CID 1173353

IUPACmethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)OCO3
InChIInChI=1S/C21H18N2O5S/c1-12-7-13-8-17-18(28-11-27-17)9-16(13)23-20(12)29-10-19(24)22-15-6-4-3-5-14(15)21(25)26-2/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyGYLLRYUCPLWWDS-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.79
Rot. Bonds5

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

methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1173353) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1173353
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)OCO3
InChIInChI=1S/C21H18N2O5S/c1-12-7-13-8-17-18(28-11-27-17)9-16(13)23-20(12)29-10-19(24)22-15-6-4-3-5-14(15)21(25)26-2/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyGYLLRYUCPLWWDS-UHFFFAOYSA-N
XLogP3.79
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(2-ethoxyphenyl)-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 1173474
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1176252
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
N-(2,4-dimethoxyphenyl)-2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 1173456
2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1176255
2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 1171997
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1173473
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3208250
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 859501
ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3186988
ethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]acetate
CID 3186993
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 3208303

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate (CID 1173353) is methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)OCO3.
What is the InChIKey of methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GYLLRYUCPLWWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-12-7-13-8-17-18(28-11-27-17)9-16(13)23-20(12)29-10-19(24)22-15-6-4-3-5-14(15)21(25)26-2/h3-9H,10-11H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 410.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1173353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).