methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate

C27H22O3S — CID 171780540

IUPACmethyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1(CC=C=Cc2ccccc2)C(=O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C27H22O3S/c1-30-26(29)27(19-11-10-14-20-12-4-2-5-13-20)24(28)22-17-8-9-18-23(22)31-25(27)21-15-6-3-7-16-21/h2-9,11-18,25H,19H2,1H3
InChIKeySBBDWELEBGWNRZ-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.13
Rot. Bonds5

About methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate

methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate (PubChem CID 171780540) has the molecular formula C27H22O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate
PubChem CID171780540
Molecular FormulaC27H22O3S
Molecular Weight426.54 g/mol
Exact Mass426.13
IUPAC Namemethyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1(CC=C=Cc2ccccc2)C(=O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C27H22O3S/c1-30-26(29)27(19-11-10-14-20-12-4-2-5-13-20)24(28)22-17-8-9-18-23(22)31-25(27)21-15-6-3-7-16-21/h2-9,11-18,25H,19H2,1H3
InChIKeySBBDWELEBGWNRZ-UHFFFAOYSA-N
XLogP6.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate?
The IUPAC name of methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate (CID 171780540) is methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate?
The canonical SMILES for methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate is COC(=O)C1(CC=C=Cc2ccccc2)C(=O)c2ccccc2SC1c1ccccc1.
What is the InChIKey of methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate?
The InChIKey is SBBDWELEBGWNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3S/c1-30-26(29)27(19-11-10-14-20-12-4-2-5-13-20)24(28)22-17-8-9-18-23(22)31-25(27)21-15-6-3-7-16-21/h2-9,11-18,25H,19H2,1H3.
What are the key properties of methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate?
methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate is sourced from PubChem (CID 171780540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).