1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one

C16H20N2OS — CID 105111089

IUPAC1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one
SMILESCn1nc(CC(=O)CC2CCSCC2)c2ccccc21
InChIInChI=1S/C16H20N2OS/c1-18-16-5-3-2-4-14(16)15(17-18)11-13(19)10-12-6-8-20-9-7-12/h2-5,12H,6-11H2,1H3
InChIKeyGHSFIHRNJILNID-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.22
Rot. Bonds4

About 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one

1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one (PubChem CID 105111089) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one
PubChem CID105111089
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one
SMILESCn1nc(CC(=O)CC2CCSCC2)c2ccccc21
InChIInChI=1S/C16H20N2OS/c1-18-16-5-3-2-4-14(16)15(17-18)11-13(19)10-12-6-8-20-9-7-12/h2-5,12H,6-11H2,1H3
InChIKeyGHSFIHRNJILNID-UHFFFAOYSA-N
XLogP3.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 105111099
1-(1-methylindazol-3-yl)-4-piperidin-2-ylbutan-2-one
CID 116563673
3-(cyclopropylmethyl)-1-methylindazole
CID 142276732
1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589787
1-(1-methylindazol-3-yl)-3-piperazin-1-ylpropan-2-one
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1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one
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CID 103986229

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one (CID 105111089) is 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one is Cn1nc(CC(=O)CC2CCSCC2)c2ccccc21.
What is the InChIKey of 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one?
The InChIKey is GHSFIHRNJILNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-18-16-5-3-2-4-14(16)15(17-18)11-13(19)10-12-6-8-20-9-7-12/h2-5,12H,6-11H2,1H3.
What are the key properties of 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one?
1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one has a molecular weight of 288.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105111089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).