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

C35H32N2O3S — CID 4298484

IUPACmethyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C35H32N2O3S/c1-21(2)22-13-15-24(16-14-22)30-20-28(26-11-7-8-12-29(26)36-30)33(38)37-34-32(35(39)40-3)27-18-17-25(19-31(27)41-34)23-9-5-4-6-10-23/h4-16,20-21,25H,17-19H2,1-3H3,(H,37,38)
InChIKeyMILBPNHNDDDSKJ-UHFFFAOYSA-N
MW560.72 g/mol
LogP8.40
Rot. Bonds6

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

methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4298484) has the molecular formula C35H32N2O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4298484
Molecular FormulaC35H32N2O3S
Molecular Weight560.72 g/mol
Exact Mass560.21
IUPAC Namemethyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C35H32N2O3S/c1-21(2)22-13-15-24(16-14-22)30-20-28(26-11-7-8-12-29(26)36-30)33(38)37-34-32(35(39)40-3)27-18-17-25(19-31(27)41-34)23-9-5-4-6-10-23/h4-16,20-21,25H,17-19H2,1-3H3,(H,37,38)
InChIKeyMILBPNHNDDDSKJ-UHFFFAOYSA-N
XLogP8.40
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3594407
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
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-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3349826
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]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713
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
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5162011
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4298484) is methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MILBPNHNDDDSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O3S/c1-21(2)22-13-15-24(16-14-22)30-20-28(26-11-7-8-12-29(26)36-30)33(38)37-34-32(35(39)40-3)27-18-17-25(19-31(27)41-34)23-9-5-4-6-10-23/h4-16,20-21,25H,17-19H2,1-3H3,(H,37,38).
What are the key properties of methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenyl-2-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4298484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).