3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride

C22H18Cl2O4S — CID 102198331

IUPAC3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride
SMILESCc1cccc(COc2c(C(=O)Cl)sc(C(=O)Cl)c2OCc2cccc(C)c2)c1
InChIInChI=1S/C22H18Cl2O4S/c1-13-5-3-7-15(9-13)11-27-17-18(20(22(24)26)29-19(17)21(23)25)28-12-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3
InChIKeyKFOUDXLRBHNKCH-UHFFFAOYSA-N
MW449.36 g/mol
LogP6.28
Rot. Bonds8

About 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride

3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride (PubChem CID 102198331) has the molecular formula C22H18Cl2O4S and a molecular weight of 449.36 g/mol. Its IUPAC name is 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride.

Molecular Properties

Compound Name3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride
PubChem CID102198331
Molecular FormulaC22H18Cl2O4S
Molecular Weight449.36 g/mol
Exact Mass448.03
IUPAC Name3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride
SMILESCc1cccc(COc2c(C(=O)Cl)sc(C(=O)Cl)c2OCc2cccc(C)c2)c1
InChIInChI=1S/C22H18Cl2O4S/c1-13-5-3-7-15(9-13)11-27-17-18(20(22(24)26)29-19(17)21(23)25)28-12-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3
InChIKeyKFOUDXLRBHNKCH-UHFFFAOYSA-N
XLogP6.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride?
The IUPAC name of 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride (CID 102198331) is 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride.
What is the SMILES notation for 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride?
The canonical SMILES for 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride is Cc1cccc(COc2c(C(=O)Cl)sc(C(=O)Cl)c2OCc2cccc(C)c2)c1.
What is the InChIKey of 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride?
The InChIKey is KFOUDXLRBHNKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4S/c1-13-5-3-7-15(9-13)11-27-17-18(20(22(24)26)29-19(17)21(23)25)28-12-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride?
3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride has a molecular weight of 449.36 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride is sourced from PubChem (CID 102198331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).