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

C31H32N2O4S — CID 3564800

IUPACethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C31H32N2O4S/c1-5-36-31(35)28-22-15-14-19(4)16-27(22)38-30(28)33-29(34)23-17-25(32-24-12-8-6-10-20(23)24)21-11-7-9-13-26(21)37-18(2)3/h6-13,17-19H,5,14-16H2,1-4H3,(H,33,34)
InChIKeyWPSAHPDZAUZPCC-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.30
Rot. Bonds7

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

ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3564800) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3564800
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Nameethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C31H32N2O4S/c1-5-36-31(35)28-22-15-14-19(4)16-27(22)38-30(28)33-29(34)23-17-25(32-24-12-8-6-10-20(23)24)21-11-7-9-13-26(21)37-18(2)3/h6-13,17-19H,5,14-16H2,1-4H3,(H,33,34)
InChIKeyWPSAHPDZAUZPCC-UHFFFAOYSA-N
XLogP7.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
propan-2-yl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3326741
ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3630152
methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3263320
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3659713
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-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 3272728
ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621648
propyl (6R)-2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7026794
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
2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 1205487

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3564800) is ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WPSAHPDZAUZPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-5-36-31(35)28-22-15-14-19(4)16-27(22)38-30(28)33-29(34)23-17-25(32-24-12-8-6-10-20(23)24)21-11-7-9-13-26(21)37-18(2)3/h6-13,17-19H,5,14-16H2,1-4H3,(H,33,34).
What are the key properties of ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 528.67 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3564800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).