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

C29H28N2O5S — CID 3263320

IUPACmethyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C29H28N2O5S/c1-16-9-11-20-25(13-16)37-28(26(20)29(33)36-4)31-27(32)21-15-23(30-22-8-6-5-7-18(21)22)19-12-10-17(34-2)14-24(19)35-3/h5-8,10,12,14-16H,9,11,13H2,1-4H3,(H,31,32)
InChIKeyNQXAVBADIMZSMJ-UHFFFAOYSA-N
MW516.62 g/mol
LogP6.14
Rot. Bonds6

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

methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3263320) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3263320
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Namemethyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C29H28N2O5S/c1-16-9-11-20-25(13-16)37-28(26(20)29(33)36-4)31-27(32)21-15-23(30-22-8-6-5-7-18(21)22)19-12-10-17(34-2)14-24(19)35-3/h5-8,10,12,14-16H,9,11,13H2,1-4H3,(H,31,32)
InChIKeyNQXAVBADIMZSMJ-UHFFFAOYSA-N
XLogP6.14
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283675
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
methyl (6S)-6-methyl-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221262
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2862494
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3339102
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 3272728
propyl (6R)-2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7026794
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-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3564800
propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4578167
propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3326741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3263320) is methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NQXAVBADIMZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-16-9-11-20-25(13-16)37-28(26(20)29(33)36-4)31-27(32)21-15-23(30-22-8-6-5-7-18(21)22)19-12-10-17(34-2)14-24(19)35-3/h5-8,10,12,14-16H,9,11,13H2,1-4H3,(H,31,32).
What are the key properties of methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3263320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).