propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H25NO3S — CID 2882107

IUPACpropan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C24H25NO3S/c1-14(2)28-24(27)21-15(3)25-18-12-17(16-8-5-4-6-9-16)13-19(26)22(18)23(21)20-10-7-11-29-20/h4-11,14,17,23,25H,12-13H2,1-3H3
InChIKeyHFRIPXYRMZPPFQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.06
Rot. Bonds4

About propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2882107) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2882107
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Namepropan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C24H25NO3S/c1-14(2)28-24(27)21-15(3)25-18-12-17(16-8-5-4-6-9-16)13-19(26)22(18)23(21)20-10-7-11-29-20/h4-11,14,17,23,25H,12-13H2,1-3H3
InChIKeyHFRIPXYRMZPPFQ-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2882107) is propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccs2)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HFRIPXYRMZPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-14(2)28-24(27)21-15(3)25-18-12-17(16-8-5-4-6-9-16)13-19(26)22(18)23(21)20-10-7-11-29-20/h4-11,14,17,23,25H,12-13H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2882107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).