2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H31NO5S — CID 2919776

IUPAC2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)ccc1O
InChIInChI=1S/C27H31NO5S/c1-5-32-22-13-17(8-9-20(22)29)25-24(27(31)33-14-15(2)3)16(4)28-19-11-18(12-21(30)26(19)25)23-7-6-10-34-23/h6-10,13,15,18,25,28-29H,5,11-12,14H2,1-4H3
InChIKeyITYYCNUNQXVOOZ-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.41
Rot. Bonds7

About 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2919776) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2919776
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)ccc1O
InChIInChI=1S/C27H31NO5S/c1-5-32-22-13-17(8-9-20(22)29)25-24(27(31)33-14-15(2)3)16(4)28-19-11-18(12-21(30)26(19)25)23-7-6-10-34-23/h6-10,13,15,18,25,28-29H,5,11-12,14H2,1-4H3
InChIKeyITYYCNUNQXVOOZ-UHFFFAOYSA-N
XLogP5.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51506505
2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113390
propan-2-yl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3632044
2-methylpropyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073463
2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1347547
2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113334
2-methylpropyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113332
2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2905981
2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146839
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
2-methylpropyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123487
2-methylpropyl (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123488

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2919776) is 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)ccc1O.
What is the InChIKey of 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ITYYCNUNQXVOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-5-32-22-13-17(8-9-20(22)29)25-24(27(31)33-14-15(2)3)16(4)28-19-11-18(12-21(30)26(19)25)23-7-6-10-34-23/h6-10,13,15,18,25,28-29H,5,11-12,14H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 481.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2919776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).