[(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H27NO5S — CID 6554671

IUPAC[(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@@H](c3ccco3)CC2=O)N1
InChIInChI=1S/C25H27NO5S/c1-14-7-8-21(32-14)24-22(25(28)31-13-17-5-3-9-29-17)15(2)26-18-11-16(12-19(27)23(18)24)20-6-4-10-30-20/h4,6-8,10,16-17,24,26H,3,5,9,11-13H2,1-2H3/t16-,17+,24+/m1/s1
InChIKeyZDUZBXYOAWGGAR-KCYKTTMJSA-N
MW453.56 g/mol
LogP4.73
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 6554671) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID6554671
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name[(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@@H](c3ccco3)CC2=O)N1
InChIInChI=1S/C25H27NO5S/c1-14-7-8-21(32-14)24-22(25(28)31-13-17-5-3-9-29-17)15(2)26-18-11-16(12-19(27)23(18)24)20-6-4-10-30-20/h4,6-8,10,16-17,24,26H,3,5,9,11-13H2,1-2H3/t16-,17+,24+/m1/s1
InChIKeyZDUZBXYOAWGGAR-KCYKTTMJSA-N
XLogP4.73
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 6554671) is [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@@H](c3ccco3)CC2=O)N1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZDUZBXYOAWGGAR-KCYKTTMJSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-14-7-8-21(32-14)24-22(25(28)31-13-17-5-3-9-29-17)15(2)26-18-11-16(12-19(27)23(18)24)20-6-4-10-30-20/h4,6-8,10,16-17,24,26H,3,5,9,11-13H2,1-2H3/t16-,17+,24+/m1/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4R,7R)-7-(furan-2-yl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 6554671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).