propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H25NO5S — CID 1158409

IUPACpropan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C25H25NO5S/c1-13(2)31-25(28)22-14(3)26-17-9-16(21-5-4-8-32-21)10-18(27)24(17)23(22)15-6-7-19-20(11-15)30-12-29-19/h4-8,11,13,16,23,26H,9-10,12H2,1-3H3/t16-,23-/m1/s1
InChIKeyJKOMXXWZJUZSHZ-WAIKUNEKSA-N
MW451.54 g/mol
LogP4.79
Rot. Bonds4

About propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1158409) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1158409
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Namepropan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C25H25NO5S/c1-13(2)31-25(28)22-14(3)26-17-9-16(21-5-4-8-32-21)10-18(27)24(17)23(22)15-6-7-19-20(11-15)30-12-29-19/h4-8,11,13,16,23,26H,9-10,12H2,1-3H3/t16-,23-/m1/s1
InChIKeyJKOMXXWZJUZSHZ-WAIKUNEKSA-N
XLogP4.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

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CID 1319769
2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3340788
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CID 3632044
propan-2-yl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073394
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098448
2-methylpropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007514
2-methylpropyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073463
methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2898276
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CID 1073336
propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073434
(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7248843

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1158409) is propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1.
What is the InChIKey of propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JKOMXXWZJUZSHZ-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-13(2)31-25(28)22-14(3)26-17-9-16(21-5-4-8-32-21)10-18(27)24(17)23(22)15-6-7-19-20(11-15)30-12-29-19/h4-8,11,13,16,23,26H,9-10,12H2,1-3H3/t16-,23-/m1/s1.
What are the key properties of propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1158409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).