(E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid

C22H24N2O7S — CID 57397778

IUPAC(E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C22H24N2O7S/c1-14-8-9-15-6-4-5-7-17(15)24(14)32(28,29)20-12-16(18(30-2)13-19(20)31-3)23-21(25)10-11-22(26)27/h4-7,10-14H,8-9H2,1-3H3,(H,23,25)(H,26,27)/b11-10+
InChIKeyRGWCTWGYEBDCNH-ZHACJKMWSA-N
MW460.51 g/mol
LogP2.81
Rot. Bonds7

About (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 57397778) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid
PubChem CID57397778
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name(E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C22H24N2O7S/c1-14-8-9-15-6-4-5-7-17(15)24(14)32(28,29)20-12-16(18(30-2)13-19(20)31-3)23-21(25)10-11-22(26)27/h4-7,10-14H,8-9H2,1-3H3,(H,23,25)(H,26,27)/b11-10+
InChIKeyRGWCTWGYEBDCNH-ZHACJKMWSA-N
XLogP2.81
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid (CID 57397778) is (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid is COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is RGWCTWGYEBDCNH-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-14-8-9-15-6-4-5-7-17(15)24(14)32(28,29)20-12-16(18(30-2)13-19(20)31-3)23-21(25)10-11-22(26)27/h4-7,10-14H,8-9H2,1-3H3,(H,23,25)(H,26,27)/b11-10+.
What are the key properties of (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 460.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57397778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).