3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one

C18H12O2S — CID 102104380

IUPAC3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one
SMILESCc1c(-c2coc3ccccc3c2=O)sc2ccccc12
InChIInChI=1S/C18H12O2S/c1-11-12-6-3-5-9-16(12)21-18(11)14-10-20-15-8-4-2-7-13(15)17(14)19/h2-10H,1H3
InChIKeyZTSHGRGDUIOXKT-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.98
Rot. Bonds1

About 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one

3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one (PubChem CID 102104380) has the molecular formula C18H12O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one.

Molecular Properties

Compound Name3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one
PubChem CID102104380
Molecular FormulaC18H12O2S
Molecular Weight292.36 g/mol
Exact Mass292.06
IUPAC Name3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one
SMILESCc1c(-c2coc3ccccc3c2=O)sc2ccccc12
InChIInChI=1S/C18H12O2S/c1-11-12-6-3-5-9-16(12)21-18(11)14-10-20-15-8-4-2-7-13(15)17(14)19/h2-10H,1H3
InChIKeyZTSHGRGDUIOXKT-UHFFFAOYSA-N
XLogP4.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)chromen-4-one
CID 102104373
3-phenylchromen-4-one;phosphane
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ethane;3-phenylchromen-4-one
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3-(2-chloro-5-methylphenyl)chromen-4-one
CID 141334254
3-(7-methyl-1H-indol-3-yl)chromen-4-one
CID 56703327
3-(cyclopenten-1-yl)chromen-4-one
CID 134986957
3-(1-benzothiophen-3-yl)-1-benzofuran
CID 90722056
5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 16643878
3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 10804003
3-(2,5-difluorophenyl)chromen-4-one
CID 141334280
CID 143974471
CID 143974471
amino formate;3-phenylchromen-4-one
CID 174767747

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one?
The IUPAC name of 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one (CID 102104380) is 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one.
What is the SMILES notation for 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one?
The canonical SMILES for 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one is Cc1c(-c2coc3ccccc3c2=O)sc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one?
The InChIKey is ZTSHGRGDUIOXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2S/c1-11-12-6-3-5-9-16(12)21-18(11)14-10-20-15-8-4-2-7-13(15)17(14)19/h2-10H,1H3.
What are the key properties of 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one?
3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one has a molecular weight of 292.36 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzothiophen-2-yl)chromen-4-one is sourced from PubChem (CID 102104380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).