1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone

C14H10Br2N2OS — CID 115778362

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone
SMILESCn1nc(CC(=O)c2cc(Br)c(Br)s2)c2ccccc21
InChIInChI=1S/C14H10Br2N2OS/c1-18-11-5-3-2-4-8(11)10(17-18)7-12(19)13-6-9(15)14(16)20-13/h2-6H,7H2,1H3
InChIKeyYYISOGJLEGETOI-UHFFFAOYSA-N
MW414.12 g/mol
LogP4.59
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone

1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone (PubChem CID 115778362) has the molecular formula C14H10Br2N2OS and a molecular weight of 414.12 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone
PubChem CID115778362
Molecular FormulaC14H10Br2N2OS
Molecular Weight414.12 g/mol
Exact Mass411.89
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone
SMILESCn1nc(CC(=O)c2cc(Br)c(Br)s2)c2ccccc21
InChIInChI=1S/C14H10Br2N2OS/c1-18-11-5-3-2-4-8(11)10(17-18)7-12(19)13-6-9(15)14(16)20-13/h2-6H,7H2,1H3
InChIKeyYYISOGJLEGETOI-UHFFFAOYSA-N
XLogP4.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-3-yl)-2-(1-methylindazol-3-yl)ethanone
CID 105111002
1-(4-bromo-3-chlorophenyl)-2-(1-methylindazol-3-yl)ethanone
CID 115778454
2-(1-methylindazol-3-yl)acetamide
CID 67465474
1-(5-bromo-2-fluorophenyl)-2-(1-methylindazol-3-yl)ethanone
CID 114894285
1-(2-chlorofuran-3-yl)-2-(1-methylindazol-3-yl)ethanone
CID 106691110
1-(4-chloro-3-fluorophenyl)-2-(1-methylindazol-3-yl)ethanone
CID 107996468
1-(3-amino-5-chlorophenyl)-2-(1-methylindazol-3-yl)ethanone
CID 116597401
1-(5-amino-2-pyridinyl)-2-(1-methylindazol-3-yl)ethanone
CID 116605215
1-(5-fluoro-2-pyridinyl)-2-(1-methylindazol-3-yl)ethanone
CID 79722368
4-methyl-1-(1-methylindazol-3-yl)hexan-2-one
CID 115778384
1-(1-methylindazol-3-yl)-3-thiophen-3-ylpropan-2-one
CID 105111099
methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone (CID 115778362) is 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone is Cn1nc(CC(=O)c2cc(Br)c(Br)s2)c2ccccc21.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone?
The InChIKey is YYISOGJLEGETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2OS/c1-18-11-5-3-2-4-8(11)10(17-18)7-12(19)13-6-9(15)14(16)20-13/h2-6H,7H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone?
1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone has a molecular weight of 414.12 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(1-methylindazol-3-yl)ethanone is sourced from PubChem (CID 115778362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).