methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate

C22H23NO6S — CID 71948436

IUPACmethyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(S(=O)(=O)N2CCCc3cccc(C(C)=O)c32)ccc1OC
InChIInChI=1S/C22H23NO6S/c1-15(24)19-8-4-6-16-7-5-13-23(22(16)19)30(26,27)18-10-11-20(28-2)17(14-18)9-12-21(25)29-3/h4,6,8-12,14H,5,7,13H2,1-3H3
InChIKeyRXYADQSHKXKSHZ-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.23
Rot. Bonds6

About methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate

methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate (PubChem CID 71948436) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate
PubChem CID71948436
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namemethyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(S(=O)(=O)N2CCCc3cccc(C(C)=O)c32)ccc1OC
InChIInChI=1S/C22H23NO6S/c1-15(24)19-8-4-6-16-7-5-13-23(22(16)19)30(26,27)18-10-11-20(28-2)17(14-18)9-12-21(25)29-3/h4,6,8-12,14H,5,7,13H2,1-3H3
InChIKeyRXYADQSHKXKSHZ-UHFFFAOYSA-N
XLogP3.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

5-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxybenzoic acid
CID 56797604
1-(3-bromo-4-methoxyphenyl)sulfonyl-8-methoxy-3,4-dihydro-2H-quinoline
CID 38750679
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55632192
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4541428
2,6-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 43990338
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2492481
2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
CID 51125516
(E)-N-(2-acetylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749582
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-3-methylbenzamide
CID 27537420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate (CID 71948436) is methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate is COC(=O)C=Cc1cc(S(=O)(=O)N2CCCc3cccc(C(C)=O)c32)ccc1OC.
What is the InChIKey of methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate?
The InChIKey is RXYADQSHKXKSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-15(24)19-8-4-6-16-7-5-13-23(22(16)19)30(26,27)18-10-11-20(28-2)17(14-18)9-12-21(25)29-3/h4,6,8-12,14H,5,7,13H2,1-3H3.
What are the key properties of methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate?
methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate has a molecular weight of 429.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(8-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 71948436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).