oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C22H27NO4S — CID 4750576

IUPACoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2cccs2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C22H27NO4S/c1-13-18(21(25)27-12-14-6-4-8-26-14)20(17-7-5-9-28-17)19-15(23-13)10-22(2,3)11-16(19)24/h5,7,9-10,14,19-20,23H,4,6,8,11-12H2,1-3H3
InChIKeyYFKRRHHZRROZKZ-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.93
Rot. Bonds4

About oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate

oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 4750576) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID4750576
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2cccs2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C22H27NO4S/c1-13-18(21(25)27-12-14-6-4-8-26-14)20(17-7-5-9-28-17)19-15(23-13)10-22(2,3)11-16(19)24/h5,7,9-10,14,19-20,23H,4,6,8,11-12H2,1-3H3
InChIKeyYFKRRHHZRROZKZ-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4752140
oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5099714
oxolan-2-ylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4232921
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
[(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28852000
[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043963
[(2S)-oxolan-2-yl]methyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51400092
[(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1322298
oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2916866
[(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1044101
[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043942
[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51672815

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 4750576) is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2cccs2)C2C(=O)CC(C)(C)C=C2N1.
What is the InChIKey of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is YFKRRHHZRROZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-13-18(21(25)27-12-14-6-4-8-26-14)20(17-7-5-9-28-17)19-15(23-13)10-22(2,3)11-16(19)24/h5,7,9-10,14,19-20,23H,4,6,8,11-12H2,1-3H3.
What are the key properties of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4750576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).