cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone

C23H23N3O2S — CID 118075571

IUPACcyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1nnc(-c2ccc3c(c2Oc2ccccc2)CC[C@H](C)N3C(=O)C2CC2)s1
InChIInChI=1S/C23H23N3O2S/c1-14-8-11-18-20(26(14)23(27)16-9-10-16)13-12-19(22-25-24-15(2)29-22)21(18)28-17-6-4-3-5-7-17/h3-7,12-14,16H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyGUNJVTAVGFLBLO-AWEZNQCLSA-N
MW405.52 g/mol
LogP5.38
Rot. Bonds4

About cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone

cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 118075571) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID118075571
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Namecyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1nnc(-c2ccc3c(c2Oc2ccccc2)CC[C@H](C)N3C(=O)C2CC2)s1
InChIInChI=1S/C23H23N3O2S/c1-14-8-11-18-20(26(14)23(27)16-9-10-16)13-12-19(22-25-24-15(2)29-22)21(18)28-17-6-4-3-5-7-17/h3-7,12-14,16H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyGUNJVTAVGFLBLO-AWEZNQCLSA-N
XLogP5.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 118075571) is cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone is Cc1nnc(-c2ccc3c(c2Oc2ccccc2)CC[C@H](C)N3C(=O)C2CC2)s1.
What is the InChIKey of cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is GUNJVTAVGFLBLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14-8-11-18-20(26(14)23(27)16-9-10-16)13-12-19(22-25-24-15(2)29-22)21(18)28-17-6-4-3-5-7-17/h3-7,12-14,16H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone?
cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 405.52 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 118075571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).