2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide

C25H20N2O3S — CID 1176252

IUPAC2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1-c1ccccc1)OCO3
InChIInChI=1S/C25H20N2O3S/c1-16-11-18-12-22-23(30-15-29-22)13-21(18)27-25(16)31-14-24(28)26-20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyHWVMNKCLUDEXNN-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.67
Rot. Bonds5

About 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide

2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide (PubChem CID 1176252) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
PubChem CID1176252
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1-c1ccccc1)OCO3
InChIInChI=1S/C25H20N2O3S/c1-16-11-18-12-22-23(30-15-29-22)13-21(18)27-25(16)31-14-24(28)26-20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyHWVMNKCLUDEXNN-UHFFFAOYSA-N
XLogP5.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1176255
methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 1173353
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-phenylethyl)acetamide
CID 1173473
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-morpholin-4-ylphenyl)acetamide
CID 1171997
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 859501
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3208250
N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 1171958
ethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]acetate
CID 3186993
N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 3208347
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1173508

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide (CID 1176252) is 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide is Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1-c1ccccc1)OCO3.
What is the InChIKey of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
The InChIKey is HWVMNKCLUDEXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-16-11-18-12-22-23(30-15-29-22)13-21(18)27-25(16)31-14-24(28)26-20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,28).
What are the key properties of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide?
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide has a molecular weight of 428.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 1176252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).