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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Related Compounds

4-(4-Fluorophenyl)-2-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-3-carbonitrile
CID 2816445
N-(1,2-diphenylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18166473
3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
CID 162715481
2-methyl-N-[(Z)-2-(2-methylphenyl)sulfanyl-1-phenylethenyl]prop-2-enamide
CID 175573798
2-methyl-N-[2-(2-methylphenyl)sulfanyl-1-phenylethenyl]prop-2-enamide
CID 175573802
6,8,9,10,11,12-Hexahydrothiochromeno[3,4-c]quinolin-7-one
CID 10825862
3-phenyl-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinolin-2-one
CID 21795480
(2S)-N-[(1S)-1,2-diphenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40114811
(2S)-N-[(1R)-1,2-diphenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40114812
(2R)-N-[(1S)-1,2-diphenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40114813
(2R)-N-[(1R)-1,2-diphenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40114814
N-(1,1-diphenylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 56522661

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).