6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol

C18H14O4S — CID 25131861

IUPAC6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol
SMILESCOc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2c1OCO2
InChIInChI=1S/C18H14O4S/c1-20-15-7-12(8-16-18(15)22-10-21-16)3-2-11-6-14(19)13-4-5-23-17(13)9-11/h2-9,19H,10H2,1H3/b3-2-
InChIKeyNCFLKWNDPPVQKH-IHWYPQMZSA-N
MW326.37 g/mol
LogP4.51
Rot. Bonds3

About 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol

6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol (PubChem CID 25131861) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol
PubChem CID25131861
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol
SMILESCOc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2c1OCO2
InChIInChI=1S/C18H14O4S/c1-20-15-7-12(8-16-18(15)22-10-21-16)3-2-11-6-14(19)13-4-5-23-17(13)9-11/h2-9,19H,10H2,1H3/b3-2-
InChIKeyNCFLKWNDPPVQKH-IHWYPQMZSA-N
XLogP4.51
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol?
The IUPAC name of 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol (CID 25131861) is 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol.
What is the SMILES notation for 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol?
The canonical SMILES for 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol is COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2c1OCO2.
What is the InChIKey of 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol?
The InChIKey is NCFLKWNDPPVQKH-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H14O4S/c1-20-15-7-12(8-16-18(15)22-10-21-16)3-2-11-6-14(19)13-4-5-23-17(13)9-11/h2-9,19H,10H2,1H3/b3-2-.
What are the key properties of 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol?
6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol has a molecular weight of 326.37 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophen-4-ol is sourced from PubChem (CID 25131861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).