4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one

C16H14O3S — CID 646649

IUPAC4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one
SMILESCOc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12
InChIInChI=1S/C16H14O3S/c1-9-15-12(17)7-11(14-5-4-6-20-14)8-13(18-3)16(15)10(2)19-9/h4-8H,1-3H3
InChIKeyQDMVZWDWJDRLQK-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.15
Rot. Bonds2

About 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one

4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one (PubChem CID 646649) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one.

Molecular Properties

Compound Name4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one
PubChem CID646649
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one
SMILESCOc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12
InChIInChI=1S/C16H14O3S/c1-9-15-12(17)7-11(14-5-4-6-20-14)8-13(18-3)16(15)10(2)19-9/h4-8H,1-3H3
InChIKeyQDMVZWDWJDRLQK-UHFFFAOYSA-N
XLogP4.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one?
The IUPAC name of 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one (CID 646649) is 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one.
What is the SMILES notation for 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one?
The canonical SMILES for 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one is COc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12.
What is the InChIKey of 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one?
The InChIKey is QDMVZWDWJDRLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-9-15-12(17)7-11(14-5-4-6-20-14)8-13(18-3)16(15)10(2)19-9/h4-8H,1-3H3.
What are the key properties of 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one?
4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one has a molecular weight of 286.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-dimethyl-6-thiophen-2-ylcyclohepta[c]furan-8-one is sourced from PubChem (CID 646649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).