3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one

C24H17NOS — CID 10981435

IUPAC3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one
SMILESO=C1NC2=C(CSc3ccccc32)C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17NOS/c26-24-22(19-15-27-20-14-8-7-13-18(20)23(19)25-24)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2,(H,25,26)
InChIKeyINRUITYKIAHUGC-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.14
Rot. Bonds2

About 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one

3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one (PubChem CID 10981435) has the molecular formula C24H17NOS and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one.

Molecular Properties

Compound Name3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one
PubChem CID10981435
Molecular FormulaC24H17NOS
Molecular Weight367.47 g/mol
Exact Mass367.10
IUPAC Name3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one
SMILESO=C1NC2=C(CSc3ccccc32)C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17NOS/c26-24-22(19-15-27-20-14-8-7-13-18(20)23(19)25-24)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2,(H,25,26)
InChIKeyINRUITYKIAHUGC-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one?
The IUPAC name of 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one (CID 10981435) is 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one.
What is the SMILES notation for 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one?
The canonical SMILES for 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one is O=C1NC2=C(CSc3ccccc32)C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one?
The InChIKey is INRUITYKIAHUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NOS/c26-24-22(19-15-27-20-14-8-7-13-18(20)23(19)25-24)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2,(H,25,26).
What are the key properties of 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one?
3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one has a molecular weight of 367.47 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one is sourced from PubChem (CID 10981435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).