(Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one

C17H15N3OS — CID 11001367

IUPAC(Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccccc1)Nc1cccc2cn[nH]c12
InChIInChI=1S/C17H15N3OS/c1-22-16(10-15(21)12-6-3-2-4-7-12)19-14-9-5-8-13-11-18-20-17(13)14/h2-11,19H,1H3,(H,18,20)/b16-10-
InChIKeyYZFYPTHPVJRYKK-YBEGLDIGSA-N
MW309.39 g/mol
LogP4.06
Rot. Bonds5

About (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one

(Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one (PubChem CID 11001367) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one
PubChem CID11001367
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccccc1)Nc1cccc2cn[nH]c12
InChIInChI=1S/C17H15N3OS/c1-22-16(10-15(21)12-6-3-2-4-7-12)19-14-9-5-8-13-11-18-20-17(13)14/h2-11,19H,1H3,(H,18,20)/b16-10-
InChIKeyYZFYPTHPVJRYKK-YBEGLDIGSA-N
XLogP4.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one
CID 144688723
N-[1-(1H-indazol-7-ylamino)-2-methyl-1-oxopropan-2-yl]benzamide
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N-(1H-indazol-7-yl)-2-methylpropanamide
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N-(1H-indazol-7-yl)-2-(methylamino)benzamide
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N-(1H-indazol-7-yl)butanamide
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(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide
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(2R)-2-amino-N-(1H-indazol-7-yl)-3-methylbutanamide
CID 79012424
trans-(1S,2S)-N-(1H-indazol-7-yl)-2-methylcyclopropane-1-carboxamide
CID 34148096
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
N-(1H-indazol-7-yl)-3-phenylmethoxybenzamide
CID 34150556

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one (CID 11001367) is (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one is CS/C(=C\C(=O)c1ccccc1)Nc1cccc2cn[nH]c12.
What is the InChIKey of (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one?
The InChIKey is YZFYPTHPVJRYKK-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-16(10-15(21)12-6-3-2-4-7-12)19-14-9-5-8-13-11-18-20-17(13)14/h2-11,19H,1H3,(H,18,20)/b16-10-.
What are the key properties of (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one?
(Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one has a molecular weight of 309.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-indazol-7-ylamino)-3-methylsulfanyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 11001367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).