2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane

C33H38Cl2N2O3S — CID 143029639

IUPAC2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane
SMILESCCC.COC(C)=O.Cc1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C27H24Cl2N2OS.C3H6O2.C3H8/c1-14-8-10-18-15(2)27(33-23(18)12-14)31-26(32)24-16(3)25(19-11-9-17(28)13-21(19)29)30-22-7-5-4-6-20(22)24;1-3(4)5-2;1-3-2/h4-7,9,11,13-14H,8,10,12H2,1-3H3,(H,31,32);1-2H3;3H2,1-2H3
InChIKeyXWIPPSHPLZCDAI-UHFFFAOYSA-N
MW613.65 g/mol
LogP9.86
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane

2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane (PubChem CID 143029639) has the molecular formula C33H38Cl2N2O3S and a molecular weight of 613.65 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane
PubChem CID143029639
Molecular FormulaC33H38Cl2N2O3S
Molecular Weight613.65 g/mol
Exact Mass612.20
IUPAC Name2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane
SMILESCCC.COC(C)=O.Cc1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C27H24Cl2N2OS.C3H6O2.C3H8/c1-14-8-10-18-15(2)27(33-23(18)12-14)31-26(32)24-16(3)25(19-11-9-17(28)13-21(19)29)30-22-7-5-4-6-20(22)24;1-3(4)5-2;1-3-2/h4-7,9,11,13-14H,8,10,12H2,1-3H3,(H,31,32);1-2H3;3H2,1-2H3
InChIKeyXWIPPSHPLZCDAI-UHFFFAOYSA-N
XLogP9.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
CID 2259532
methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682174
methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595063
2-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 2259444
2-(2,4-dichlorophenyl)-3-methyl-N-(2-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3662094
2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide
CID 3657111
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4124559
propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3326741
2-(2,4-dichlorophenyl)-3-methyl-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3498763
ethyl (6S)-6-tert-butyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163262
2-(2,4-dichlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4108554

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane?
The IUPAC name of 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane (CID 143029639) is 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane is CCC.COC(C)=O.Cc1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc2c1CCC(C)C2.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane?
The InChIKey is XWIPPSHPLZCDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2OS.C3H6O2.C3H8/c1-14-8-10-18-15(2)27(33-23(18)12-14)31-26(32)24-16(3)25(19-11-9-17(28)13-21(19)29)30-22-7-5-4-6-20(22)24;1-3(4)5-2;1-3-2/h4-7,9,11,13-14H,8,10,12H2,1-3H3,(H,31,32);1-2H3;3H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane?
2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane has a molecular weight of 613.65 g/mol, XLogP of 9.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane is sourced from PubChem (CID 143029639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).