(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C22H22N2O4S — CID 9262466

IUPAC(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)CCC4)o2)c(OC)c1
InChIInChI=1S/C22H22N2O4S/c1-13(20(25)16-8-7-14-5-4-6-15(14)11-16)29-22-24-23-21(28-22)18-10-9-17(26-2)12-19(18)27-3/h7-13H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCPVCFEZSJZTJMS-ZDUSSCGKSA-N
MW410.50 g/mol
LogP4.61
Rot. Bonds7

About (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 9262466) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID9262466
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)CCC4)o2)c(OC)c1
InChIInChI=1S/C22H22N2O4S/c1-13(20(25)16-8-7-14-5-4-6-15(14)11-16)29-22-24-23-21(28-22)18-10-9-17(26-2)12-19(18)27-3/h7-13H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCPVCFEZSJZTJMS-ZDUSSCGKSA-N
XLogP4.61
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 9262466) is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)CCC4)o2)c(OC)c1.
What is the InChIKey of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is CPVCFEZSJZTJMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-13(20(25)16-8-7-14-5-4-6-15(14)11-16)29-22-24-23-21(28-22)18-10-9-17(26-2)12-19(18)27-3/h7-13H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 410.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 9262466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).