methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate

C20H16O3S — CID 73213263

IUPACmethyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1cccs1
InChIInChI=1S/C20H16O3S/c1-12-17(20(21)22-2)19(16-8-5-11-24-16)18-14-7-4-3-6-13(14)9-10-15(18)23-12/h3-11,19H,1-2H3
InChIKeyFMMAVXNCTZBIOE-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.87
Rot. Bonds2

About methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate

methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate (PubChem CID 73213263) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate
PubChem CID73213263
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Namemethyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1cccs1
InChIInChI=1S/C20H16O3S/c1-12-17(20(21)22-2)19(16-8-5-11-24-16)18-14-7-4-3-6-13(14)9-10-15(18)23-12/h3-11,19H,1-2H3
InChIKeyFMMAVXNCTZBIOE-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.87
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-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate (CID 73213263) is methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate is COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1cccs1.
What is the InChIKey of methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is FMMAVXNCTZBIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-12-17(20(21)22-2)19(16-8-5-11-24-16)18-14-7-4-3-6-13(14)9-10-15(18)23-12/h3-11,19H,1-2H3.
What are the key properties of methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate?
methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 4.87, 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-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 73213263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).