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

C33H36N2O3S — CID 4621648

IUPACethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C33H36N2O3S/c1-7-38-32(37)29-24-15-13-21(33(4,5)6)17-28(24)39-31(29)35-30(36)25-18-27(22-14-12-19(2)16-20(22)3)34-26-11-9-8-10-23(25)26/h8-12,14,16,18,21H,7,13,15,17H2,1-6H3,(H,35,36)
InChIKeyHHAOIIRDARZKJP-UHFFFAOYSA-N
MW540.73 g/mol
LogP8.16
Rot. Bonds5

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

ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4621648) has the molecular formula C33H36N2O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4621648
Molecular FormulaC33H36N2O3S
Molecular Weight540.73 g/mol
Exact Mass540.24
IUPAC Nameethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C33H36N2O3S/c1-7-38-32(37)29-24-15-13-21(33(4,5)6)17-28(24)39-31(29)35-30(36)25-18-27(22-14-12-19(2)16-20(22)3)34-26-11-9-8-10-23(25)26/h8-12,14,16,18,21H,7,13,15,17H2,1-6H3,(H,35,36)
InChIKeyHHAOIIRDARZKJP-UHFFFAOYSA-N
XLogP8.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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
ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4606689
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
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 28924773
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 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3564800
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
ethyl 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4607737
ethyl 6-tert-butyl-2-[(2,5-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4619022

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4621648) is ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HHAOIIRDARZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3S/c1-7-38-32(37)29-24-15-13-21(33(4,5)6)17-28(24)39-31(29)35-30(36)25-18-27(22-14-12-19(2)16-20(22)3)34-26-11-9-8-10-23(25)26/h8-12,14,16,18,21H,7,13,15,17H2,1-6H3,(H,35,36).
What are the key properties of ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 8.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4621648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).