3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one

C22H16N2O2S — CID 40539482

IUPAC3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2cccs2)C1
InChIInChI=1S/C22H16N2O2S/c25-22-17(13-15-7-4-5-10-20(15)26-22)18-14-19(21-11-6-12-27-21)24(23-18)16-8-2-1-3-9-16/h1-13,19H,14H2/t19-/m0/s1
InChIKeyPMRIOVIZDJACLX-IBGZPJMESA-N
MW372.45 g/mol
LogP5.21
Rot. Bonds3

About 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one

3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 40539482) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID40539482
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2cccs2)C1
InChIInChI=1S/C22H16N2O2S/c25-22-17(13-15-7-4-5-10-20(15)26-22)18-14-19(21-11-6-12-27-21)24(23-18)16-8-2-1-3-9-16/h1-13,19H,14H2/t19-/m0/s1
InChIKeyPMRIOVIZDJACLX-IBGZPJMESA-N
XLogP5.21
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 40539482) is 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2cccs2)C1.
What is the InChIKey of 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is PMRIOVIZDJACLX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H16N2O2S/c25-22-17(13-15-7-4-5-10-20(15)26-22)18-14-19(21-11-6-12-27-21)24(23-18)16-8-2-1-3-9-16/h1-13,19H,14H2/t19-/m0/s1.
What are the key properties of 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one?
3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 372.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 40539482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).