dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate

C25H26O4S — CID 15175396

IUPACdimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=C(c2ccccc2)c2ccccc2)C(C(C)(C)C)S1
InChIInChI=1S/C25H26O4S/c1-25(2,3)22-19(20(23(26)28-4)21(30-22)24(27)29-5)18(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15,22H,1-5H3
InChIKeyVZTVBRWPRACVII-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.25
Rot. Bonds4

About dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate

dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate (PubChem CID 15175396) has the molecular formula C25H26O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate
PubChem CID15175396
Molecular FormulaC25H26O4S
Molecular Weight422.55 g/mol
Exact Mass422.16
IUPAC Namedimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=C(c2ccccc2)c2ccccc2)C(C(C)(C)C)S1
InChIInChI=1S/C25H26O4S/c1-25(2,3)22-19(20(23(26)28-4)21(30-22)24(27)29-5)18(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15,22H,1-5H3
InChIKeyVZTVBRWPRACVII-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate (CID 15175396) is dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(=C(c2ccccc2)c2ccccc2)C(C(C)(C)C)S1.
What is the InChIKey of dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate?
The InChIKey is VZTVBRWPRACVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S/c1-25(2,3)22-19(20(23(26)28-4)21(30-22)24(27)29-5)18(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15,22H,1-5H3.
What are the key properties of dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate?
dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate has a molecular weight of 422.55 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate is sourced from PubChem (CID 15175396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).