ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H36N2O5S — CID 4917083

IUPACethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(OC)c2)sc2c1CCCC2
InChIInChI=1S/C31H36N2O5S/c1-6-38-30(36)26-20-12-7-8-13-23(20)39-29(26)33-28(35)24-17(2)32-21-15-31(3,4)16-22(34)27(21)25(24)18-10-9-11-19(14-18)37-5/h9-11,14,25,32H,6-8,12-13,15-16H2,1-5H3,(H,33,35)
InChIKeyBWTJYUCELJZXFS-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.05
Rot. Bonds6

About ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4917083) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4917083
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Nameethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(OC)c2)sc2c1CCCC2
InChIInChI=1S/C31H36N2O5S/c1-6-38-30(36)26-20-12-7-8-13-23(20)39-29(26)33-28(35)24-17(2)32-21-15-31(3,4)16-22(34)27(21)25(24)18-10-9-11-19(14-18)37-5/h9-11,14,25,32H,6-8,12-13,15-16H2,1-5H3,(H,33,35)
InChIKeyBWTJYUCELJZXFS-UHFFFAOYSA-N
XLogP6.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4917036
propyl (4R)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989640
pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989588
cyclopentyl 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846967
ethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3107302
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17226206
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51400475
N-(4-fluorophenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 5189765
4-(3-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142947
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4917083) is ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(OC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BWTJYUCELJZXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-6-38-30(36)26-20-12-7-8-13-23(20)39-29(26)33-28(35)24-17(2)32-21-15-31(3,4)16-22(34)27(21)25(24)18-10-9-11-19(14-18)37-5/h9-11,14,25,32H,6-8,12-13,15-16H2,1-5H3,(H,33,35).
What are the key properties of ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4917083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).