methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C36H34N2O3S — CID 3594407

IUPACmethyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C36H34N2O3S/c1-22(2)19-23-13-15-25(16-14-23)31-21-29(27-11-7-8-12-30(27)37-31)34(39)38-35-33(36(40)41-3)28-18-17-26(20-32(28)42-35)24-9-5-4-6-10-24/h4-16,21-22,26H,17-20H2,1-3H3,(H,38,39)
InChIKeyYZOLPEIKURKFGI-UHFFFAOYSA-N
MW574.75 g/mol
LogP8.47
Rot. Bonds7

About methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3594407) has the molecular formula C36H34N2O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3594407
Molecular FormulaC36H34N2O3S
Molecular Weight574.75 g/mol
Exact Mass574.23
IUPAC Namemethyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C36H34N2O3S/c1-22(2)19-23-13-15-25(16-14-23)31-21-29(27-11-7-8-12-30(27)37-31)34(39)38-35-33(36(40)41-3)28-18-17-26(20-32(28)42-35)24-9-5-4-6-10-24/h4-16,21-22,26H,17-20H2,1-3H3,(H,38,39)
InChIKeyYZOLPEIKURKFGI-UHFFFAOYSA-N
XLogP8.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4298484
methyl 6-tert-butyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188526
methyl 2-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862765
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
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 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4117108
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3349826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3594407) is methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YZOLPEIKURKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O3S/c1-22(2)19-23-13-15-25(16-14-23)31-21-29(27-11-7-8-12-30(27)37-31)34(39)38-35-33(36(40)41-3)28-18-17-26(20-32(28)42-35)24-9-5-4-6-10-24/h4-16,21-22,26H,17-20H2,1-3H3,(H,38,39).
What are the key properties of methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 574.75 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3594407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).