methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate

C21H18O3S — CID 73213331

IUPACmethyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1sccc1C
InChIInChI=1S/C21H18O3S/c1-12-10-11-25-20(12)19-17(21(22)23-3)13(2)24-16-9-8-14-6-4-5-7-15(14)18(16)19/h4-11,19H,1-3H3
InChIKeyIBJZXKGHISDDBQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.18
Rot. Bonds2

About methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate

methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 73213331) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID73213331
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Namemethyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1sccc1C
InChIInChI=1S/C21H18O3S/c1-12-10-11-25-20(12)19-17(21(22)23-3)13(2)24-16-9-8-14-6-4-5-7-15(14)18(16)19/h4-11,19H,1-3H3
InChIKeyIBJZXKGHISDDBQ-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate (CID 73213331) is methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate is COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1sccc1C.
What is the InChIKey of methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is IBJZXKGHISDDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-12-10-11-25-20(12)19-17(21(22)23-3)13(2)24-16-9-8-14-6-4-5-7-15(14)18(16)19/h4-11,19H,1-3H3.
What are the key properties of methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate?
methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(3-methylthiophen-2-yl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 73213331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).