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

C24H25NO4S — CID 3675845

IUPACpropan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(O)c2)C2C(=O)CC(c3cccs3)C=C2N1
InChIInChI=1S/C24H25NO4S/c1-13(2)29-24(28)21-14(3)25-18-11-16(20-8-5-9-30-20)12-19(27)23(18)22(21)15-6-4-7-17(26)10-15/h4-11,13,16,22-23,25-26H,12H2,1-3H3
InChIKeyCWGZDAOPWSHEFO-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.62
Rot. Bonds4

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

propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3675845) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3675845
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Namepropan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(O)c2)C2C(=O)CC(c3cccs3)C=C2N1
InChIInChI=1S/C24H25NO4S/c1-13(2)29-24(28)21-14(3)25-18-11-16(20-8-5-9-30-20)12-19(27)23(18)22(21)15-6-4-7-17(26)10-15/h4-11,13,16,22-23,25-26H,12H2,1-3H3
InChIKeyCWGZDAOPWSHEFO-UHFFFAOYSA-N
XLogP4.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4751006
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3617840
methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3431532
ethyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3675847
propan-2-yl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754099
propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4519982
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
propan-2-yl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4094481
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754778
propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3503357
butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3668356
4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
CID 69459979

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3675845) is propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(O)c2)C2C(=O)CC(c3cccs3)C=C2N1.
What is the InChIKey of propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CWGZDAOPWSHEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-13(2)29-24(28)21-14(3)25-18-11-16(20-8-5-9-30-20)12-19(27)23(18)22(21)15-6-4-7-17(26)10-15/h4-11,13,16,22-23,25-26H,12H2,1-3H3.
What are the key properties of propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3675845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).