3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one

C27H19NOS — CID 162715481

IUPAC3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
SMILESO=C1NC(c2ccccc2)=CC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C27H19NOS/c29-27-23(18-24(28-27)19-10-4-1-5-11-19)22-16-25(20-12-6-2-7-13-20)30-26(17-22)21-14-8-3-9-15-21/h1-18H,(H,28,29)
InChIKeyZSYSNXOEFRGHBI-UHFFFAOYSA-N
MW405.52 g/mol
LogP6.28
Rot. Bonds3

About 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one

3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one (PubChem CID 162715481) has the molecular formula C27H19NOS and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
PubChem CID162715481
Molecular FormulaC27H19NOS
Molecular Weight405.52 g/mol
Exact Mass405.12
IUPAC Name3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
SMILESO=C1NC(c2ccccc2)=CC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C27H19NOS/c29-27-23(18-24(28-27)19-10-4-1-5-11-19)22-16-25(20-12-6-2-7-13-20)30-26(17-22)21-14-8-3-9-15-21/h1-18H,(H,28,29)
InChIKeyZSYSNXOEFRGHBI-UHFFFAOYSA-N
XLogP6.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.28
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

5-phenyl-1H-pyrrole-2,3-dione
CID 13165116
3-methylimino-5-phenyl-1H-pyrrol-2-one
CID 137238637
4-(2-oxo-5-phenyl-1H-pyrrol-3-ylidene)-4-phenylbutanoic acid
CID 23819480
8,10-diphenyl-3-sulfanylidene-9-thia-2,4-diazaspiro[5.5]undeca-7,10-diene-1,5-dione
CID 10894172
4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one
CID 142364034
6-phenyl-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 85138935
dodecakis([4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173249558
2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine
CID 58816776
2,4-diphenyl-6,7-dihydro-5H-thiochromene
CID 15731491
5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47298359
3'-methylimino-5'-phenylspiro[indene-2,2'-thiophene]-1,3-dione
CID 10495868

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one?
The IUPAC name of 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one (CID 162715481) is 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one.
What is the SMILES notation for 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one?
The canonical SMILES for 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one is O=C1NC(c2ccccc2)=CC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.
What is the InChIKey of 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one?
The InChIKey is ZSYSNXOEFRGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NOS/c29-27-23(18-24(28-27)19-10-4-1-5-11-19)22-16-25(20-12-6-2-7-13-20)30-26(17-22)21-14-8-3-9-15-21/h1-18H,(H,28,29).
What are the key properties of 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one?
3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one has a molecular weight of 405.52 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one is sourced from PubChem (CID 162715481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).