N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide

C25H28N2O3S — CID 74633448

IUPACN-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide
SMILESCC(C)c1ccccc1OCC(O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C25H28N2O3S/c1-16(2)19-7-4-6-10-23(19)30-14-18(28)15-31-24-13-21(25(29)26-17-11-12-17)20-8-3-5-9-22(20)27-24/h3-10,13,16-18,28H,11-12,14-15H2,1-2H3,(H,26,29)
InChIKeyMOIMUBVGMYSUNR-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.78
Rot. Bonds9

About N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide

N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide (PubChem CID 74633448) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide
PubChem CID74633448
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide
SMILESCC(C)c1ccccc1OCC(O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C25H28N2O3S/c1-16(2)19-7-4-6-10-23(19)30-14-18(28)15-31-24-13-21(25(29)26-17-11-12-17)20-8-3-5-9-22(20)27-24/h3-10,13,16-18,28H,11-12,14-15H2,1-2H3,(H,26,29)
InChIKeyMOIMUBVGMYSUNR-UHFFFAOYSA-N
XLogP4.78
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide (CID 74633448) is N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide is CC(C)c1ccccc1OCC(O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1.
What is the InChIKey of N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide?
The InChIKey is MOIMUBVGMYSUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16(2)19-7-4-6-10-23(19)30-14-18(28)15-31-24-13-21(25(29)26-17-11-12-17)20-8-3-5-9-22(20)27-24/h3-10,13,16-18,28H,11-12,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 74633448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).