(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran

C23H22O4S — CID 102593163

IUPAC(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran
SMILESCOc1ccc2c(c1)C(C)(c1cccs1)O/C2=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22O4S/c1-23(22-6-5-11-28-22)18-14-16(24-2)8-9-17(18)20(27-23)12-15-7-10-19(25-3)21(13-15)26-4/h5-14H,1-4H3/b20-12-
InChIKeyPJZCQTWATZEKSO-NDENLUEZSA-N
MW394.49 g/mol
LogP5.57
Rot. Bonds5

About (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran (PubChem CID 102593163) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran
PubChem CID102593163
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran
SMILESCOc1ccc2c(c1)C(C)(c1cccs1)O/C2=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22O4S/c1-23(22-6-5-11-28-22)18-14-16(24-2)8-9-17(18)20(27-23)12-15-7-10-19(25-3)21(13-15)26-4/h5-14H,1-4H3/b20-12-
InChIKeyPJZCQTWATZEKSO-NDENLUEZSA-N
XLogP5.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1,1-diphenyl-2-benzofuran
CID 102593165
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-1-thiophen-2-ylisochromene
CID 15358081
(9E)-9-[(3,4-dimethoxyphenyl)methylidene]-2,3,6-trimethoxyfluorene
CID 11315671
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5,7-dimethoxy-2-benzofuran-1-one
CID 10860799
2-(2,5-dimethoxyphenoxy)thiophene
CID 91307628
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one
CID 24890309
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzenesulfonate
CID 2027424
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one
CID 6857791
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
CID 6509321
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 168599833

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran?
The IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran (CID 102593163) is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran.
What is the SMILES notation for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran?
The canonical SMILES for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran is COc1ccc2c(c1)C(C)(c1cccs1)O/C2=C\c1ccc(OC)c(OC)c1.
What is the InChIKey of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran?
The InChIKey is PJZCQTWATZEKSO-NDENLUEZSA-N. The full InChI is InChI=1S/C23H22O4S/c1-23(22-6-5-11-28-22)18-14-16(24-2)8-9-17(18)20(27-23)12-15-7-10-19(25-3)21(13-15)26-4/h5-14H,1-4H3/b20-12-.
What are the key properties of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran?
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran has a molecular weight of 394.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-1-methyl-1-thiophen-2-yl-2-benzofuran is sourced from PubChem (CID 102593163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).