(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione

C17H12N2O2S — CID 7714795

IUPAC(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12Sc1ccccc1C2=O
InChIInChI=1S/C17H12N2O2S/c1-11-17(15(20)13-9-5-6-10-14(13)22-17)16(21)19(18-11)12-7-3-2-4-8-12/h2-10H,1H3/t17-/m0/s1
InChIKeyLRKOCHAESZYRPT-KRWDZBQOSA-N
MW308.36 g/mol
LogP3.14
Rot. Bonds1

About (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione

(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione (PubChem CID 7714795) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione.

Molecular Properties

Compound Name(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione
PubChem CID7714795
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12Sc1ccccc1C2=O
InChIInChI=1S/C17H12N2O2S/c1-11-17(15(20)13-9-5-6-10-14(13)22-17)16(21)19(18-11)12-7-3-2-4-8-12/h2-10H,1H3/t17-/m0/s1
InChIKeyLRKOCHAESZYRPT-KRWDZBQOSA-N
XLogP3.14
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one
CID 118537920
3-(2-chlorophenyl)-6-methyl-8-phenyl-1-oxa-2,7,8-triazaspiro[4.4]nona-2,6-dien-9-one
CID 11809953
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342
4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
CID 134090412
4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 118538366
2,2-diacetyl-1-benzothiophen-3-one
CID 102166292
(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
CID 124808631

Frequently Asked Questions

What is the IUPAC name of (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione?
The IUPAC name of (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione (CID 7714795) is (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione.
What is the SMILES notation for (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione?
The canonical SMILES for (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione is CC1=NN(c2ccccc2)C(=O)[C@]12Sc1ccccc1C2=O.
What is the InChIKey of (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione?
The InChIKey is LRKOCHAESZYRPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-11-17(15(20)13-9-5-6-10-14(13)22-17)16(21)19(18-11)12-7-3-2-4-8-12/h2-10H,1H3/t17-/m0/s1.
What are the key properties of (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione?
(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione has a molecular weight of 308.36 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione is sourced from PubChem (CID 7714795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).