propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C22H23NO3S2 — CID 4751006

IUPACpropan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)C2C(=O)CC(c3cccs3)C=C2N1
InChIInChI=1S/C22H23NO3S2/c1-12(2)26-22(25)19-13(3)23-15-10-14(17-6-4-8-27-17)11-16(24)20(15)21(19)18-7-5-9-28-18/h4-10,12,14,20-21,23H,11H2,1-3H3
InChIKeyTWZXSRZFHQPVOC-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.98
Rot. Bonds4

About propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4751006) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4751006
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Namepropan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)C2C(=O)CC(c3cccs3)C=C2N1
InChIInChI=1S/C22H23NO3S2/c1-12(2)26-22(25)19-13(3)23-15-10-14(17-6-4-8-27-17)11-16(24)20(15)21(19)18-7-5-9-28-18/h4-10,12,14,20-21,23H,11H2,1-3H3
InChIKeyTWZXSRZFHQPVOC-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

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
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
butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3668356
propan-2-yl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4094481
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
methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3431532
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 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 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-(2-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3670987
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
1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155529180

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4751006) is propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccs2)C2C(=O)CC(c3cccs3)C=C2N1.
What is the InChIKey of propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is TWZXSRZFHQPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-12(2)26-22(25)19-13(3)23-15-10-14(17-6-4-8-27-17)11-16(24)20(15)21(19)18-7-5-9-28-18/h4-10,12,14,20-21,23H,11H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-oxo-4,7-dithiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4751006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).