1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one

C22H19N3OS — CID 135274881

IUPAC1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)sc3c2)C1
InChIInChI=1S/C22H19N3OS/c1-3-21(26)25-11-16(12-25)14-5-6-15-9-20(27-19(15)8-14)22-13(2)4-7-18-17(22)10-23-24-18/h3-10,16H,1,11-12H2,2H3,(H,23,24)
InChIKeyXMYJAJRZGCZXKZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.86
Rot. Bonds3

About 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135274881) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135274881
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)sc3c2)C1
InChIInChI=1S/C22H19N3OS/c1-3-21(26)25-11-16(12-25)14-5-6-15-9-20(27-19(15)8-14)22-13(2)4-7-18-17(22)10-23-24-18/h3-10,16H,1,11-12H2,2H3,(H,23,24)
InChIKeyXMYJAJRZGCZXKZ-UHFFFAOYSA-N
XLogP4.86
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 135271257
3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one
CID 135271253
5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-benzimidazole-4-carboxamide
CID 135280422
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280443
N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide
CID 142320809
1-[4-[5-(5-methyl-1H-indazol-4-yl)indol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280527
1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135148922
1-[3-[7-[(5-methyl-1H-indazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280526
7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414133
1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one
CID 146440008
2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide
CID 134413594

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one (CID 135274881) is 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)sc3c2)C1.
What is the InChIKey of 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is XMYJAJRZGCZXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-3-21(26)25-11-16(12-25)14-5-6-15-9-20(27-19(15)8-14)22-13(2)4-7-18-17(22)10-23-24-18/h3-10,16H,1,11-12H2,2H3,(H,23,24).
What are the key properties of 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 373.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135274881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).