cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C22H27NO3S — CID 1113463

IUPACcyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H27NO3S/c1-13-18(21(25)26-14-7-4-5-8-14)20(17-9-6-10-27-17)19-15(23-13)11-22(2,3)12-16(19)24/h6,9-10,14,20,23H,4-5,7-8,11-12H2,1-3H3/t20-/m1/s1
InChIKeyWONMPNXAADXCPZ-HXUWFJFHSA-N
MW385.53 g/mol
LogP4.84
Rot. Bonds3

About cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1113463) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1113463
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Namecyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H27NO3S/c1-13-18(21(25)26-14-7-4-5-8-14)20(17-9-6-10-27-17)19-15(23-13)11-22(2,3)12-16(19)24/h6,9-10,14,20,23H,4-5,7-8,11-12H2,1-3H3/t20-/m1/s1
InChIKeyWONMPNXAADXCPZ-HXUWFJFHSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2869835
methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 679411
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354002
cyclopentyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872981
cyclopentyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2855886
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665
cyclopentyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049450
cyclopentyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848542
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105890
cyclopentyl (4R)-4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049346
cyclopentyl 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846967

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1113463) is cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is WONMPNXAADXCPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-13-18(21(25)26-14-7-4-5-8-14)20(17-9-6-10-27-17)19-15(23-13)11-22(2,3)12-16(19)24/h6,9-10,14,20,23H,4-5,7-8,11-12H2,1-3H3/t20-/m1/s1.
What are the key properties of cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1113463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).