methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H30Cl2N2O3S — CID 4595063

IUPACmethyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C31H30Cl2N2O3S/c1-16-25(20-8-6-7-9-23(20)34-27(16)19-13-11-18(32)15-22(19)33)28(36)35-29-26(30(37)38-5)21-12-10-17(31(2,3)4)14-24(21)39-29/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,35,36)
InChIKeyFNLIDLNWJHORNP-UHFFFAOYSA-N
MW581.57 g/mol
LogP8.77
Rot. Bonds4

About methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4595063) has the molecular formula C31H30Cl2N2O3S and a molecular weight of 581.57 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4595063
Molecular FormulaC31H30Cl2N2O3S
Molecular Weight581.57 g/mol
Exact Mass580.14
IUPAC Namemethyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C31H30Cl2N2O3S/c1-16-25(20-8-6-7-9-23(20)34-27(16)19-13-11-18(32)15-22(19)33)28(36)35-29-26(30(37)38-5)21-12-10-17(31(2,3)4)14-24(21)39-29/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,35,36)
InChIKeyFNLIDLNWJHORNP-UHFFFAOYSA-N
XLogP8.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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
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)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane
CID 143029639
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
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4256201
methyl 6-tert-butyl-2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991577
methyl 6-tert-butyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188526
ethyl 6-tert-butyl-2-[(2,5-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4619022
dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4124559
ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621648
ethyl 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283675
2-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 2259444

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FNLIDLNWJHORNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O3S/c1-16-25(20-8-6-7-9-23(20)34-27(16)19-13-11-18(32)15-22(19)33)28(36)35-29-26(30(37)38-5)21-12-10-17(31(2,3)4)14-24(21)39-29/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,35,36).
What are the key properties of methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 581.57 g/mol, XLogP of 8.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4595063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).