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

C33H36N2O5S — CID 4606689

IUPACethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C33H36N2O5S/c1-7-40-32(37)29-22-14-13-20(33(2,3)4)17-28(22)41-31(29)35-30(36)23-18-25(34-24-11-9-8-10-21(23)24)19-12-15-26(38-5)27(16-19)39-6/h8-12,15-16,18,20H,7,13-14,17H2,1-6H3,(H,35,36)
InChIKeyCBILCNYDXTWOPB-UHFFFAOYSA-N
MW572.73 g/mol
LogP7.56
Rot. Bonds7

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

ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4606689) has the molecular formula C33H36N2O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4606689
Molecular FormulaC33H36N2O5S
Molecular Weight572.73 g/mol
Exact Mass572.23
IUPAC Nameethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C33H36N2O5S/c1-7-40-32(37)29-22-14-13-20(33(2,3)4)17-28(22)41-31(29)35-30(36)23-18-25(34-24-11-9-8-10-21(23)24)19-12-15-26(38-5)27(16-19)39-6/h8-12,15-16,18,20H,7,13-14,17H2,1-6H3,(H,35,36)
InChIKeyCBILCNYDXTWOPB-UHFFFAOYSA-N
XLogP7.56
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621648
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 28924773
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-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
ethyl (6S)-6-tert-butyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163262
ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2162733
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 3441298

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4606689) is ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CBILCNYDXTWOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5S/c1-7-40-32(37)29-22-14-13-20(33(2,3)4)17-28(22)41-31(29)35-30(36)23-18-25(34-24-11-9-8-10-21(23)24)19-12-15-26(38-5)27(16-19)39-6/h8-12,15-16,18,20H,7,13-14,17H2,1-6H3,(H,35,36).
What are the key properties of ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 572.73 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4606689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).