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

C30H30N2O4S — CID 4084570

IUPACethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)sc2c1CCC(CC)C2
InChIInChI=1S/C30H30N2O4S/c1-4-18-10-15-22-26(16-18)37-29(27(22)30(34)36-5-2)32-28(33)23-17-25(19-11-13-20(35-3)14-12-19)31-24-9-7-6-8-21(23)24/h6-9,11-14,17-18H,4-5,10,15-16H2,1-3H3,(H,32,33)
InChIKeyPOEAJRMVVXDNHG-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.92
Rot. Bonds7

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

ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4084570) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4084570
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Nameethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)sc2c1CCC(CC)C2
InChIInChI=1S/C30H30N2O4S/c1-4-18-10-15-22-26(16-18)37-29(27(22)30(34)36-5-2)32-28(33)23-17-25(19-11-13-20(35-3)14-12-19)31-24-9-7-6-8-21(23)24/h6-9,11-14,17-18H,4-5,10,15-16H2,1-3H3,(H,32,33)
InChIKeyPOEAJRMVVXDNHG-UHFFFAOYSA-N
XLogP6.92
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2162733
methyl 2-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862765
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
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-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4117108
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090
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-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4606689
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2163493
methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29050300
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283675

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4084570) is ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)sc2c1CCC(CC)C2.
What is the InChIKey of ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is POEAJRMVVXDNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-4-18-10-15-22-26(16-18)37-29(27(22)30(34)36-5-2)32-28(33)23-17-25(19-11-13-20(35-3)14-12-19)31-24-9-7-6-8-21(23)24/h6-9,11-14,17-18H,4-5,10,15-16H2,1-3H3,(H,32,33).
What are the key properties of ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 514.65 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4084570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).