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

C18H21NO3S — CID 679411

IUPACmethyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
InChIInChI=1S/C18H21NO3S/c1-10-14(17(21)22-4)16(13-6-5-7-23-13)15-11(19-10)8-18(2,3)9-12(15)20/h5-7,16,19H,8-9H2,1-4H3/t16-/m0/s1
InChIKeyGFPUAXVQDMOWKI-INIZCTEOSA-N
MW331.44 g/mol
LogP3.53
Rot. Bonds2

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

methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 679411) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID679411
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namemethyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
InChIInChI=1S/C18H21NO3S/c1-10-14(17(21)22-4)16(13-6-5-7-23-13)15-11(19-10)8-18(2,3)9-12(15)20/h5-7,16,19H,8-9H2,1-4H3/t16-/m0/s1
InChIKeyGFPUAXVQDMOWKI-INIZCTEOSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113463
cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2869835
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829357
methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71462736
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
methyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 647657
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3583264
methyl (4R,7R)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1039590

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 679411) is methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1.
What is the InChIKey of methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is GFPUAXVQDMOWKI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-10-14(17(21)22-4)16(13-6-5-7-23-13)15-11(19-10)8-18(2,3)9-12(15)20/h5-7,16,19H,8-9H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 679411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).