6-thiophen-2-ylbenzo[a]phenothiazin-5-one

C20H11NOS2 — CID 139235189

IUPAC6-thiophen-2-ylbenzo[a]phenothiazin-5-one
SMILESO=c1c(-c2cccs2)c2sc3ccccc3nc-2c2ccccc12
InChIInChI=1S/C20H11NOS2/c22-19-13-7-2-1-6-12(13)18-20(17(19)16-10-5-11-23-16)24-15-9-4-3-8-14(15)21-18/h1-11H
InChIKeyYXECCYQQMDBQEQ-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.64
Rot. Bonds1

About 6-thiophen-2-ylbenzo[a]phenothiazin-5-one

6-thiophen-2-ylbenzo[a]phenothiazin-5-one (PubChem CID 139235189) has the molecular formula C20H11NOS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 6-thiophen-2-ylbenzo[a]phenothiazin-5-one.

Molecular Properties

Compound Name6-thiophen-2-ylbenzo[a]phenothiazin-5-one
PubChem CID139235189
Molecular FormulaC20H11NOS2
Molecular Weight345.45 g/mol
Exact Mass345.03
IUPAC Name6-thiophen-2-ylbenzo[a]phenothiazin-5-one
SMILESO=c1c(-c2cccs2)c2sc3ccccc3nc-2c2ccccc12
InChIInChI=1S/C20H11NOS2/c22-19-13-7-2-1-6-12(13)18-20(17(19)16-10-5-11-23-16)24-15-9-4-3-8-14(15)21-18/h1-11H
InChIKeyYXECCYQQMDBQEQ-UHFFFAOYSA-N
XLogP5.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one
CID 51368466
6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one
CID 71652325
4-phenyl-2-thiophen-2-ylquinoline
CID 8966250
6-bromo-9-chlorobenzo[a]phenothiazin-5-one
CID 86103987
10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione
CID 101218542
2-(5-thiophen-2-ylthiophen-2-yl)-3-[2-[5-[5-[5-[5-[3-[2-(5-thiophen-2-ylthiophen-2-yl)-1-benzothiophen-3-yl]-1-benzothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene
CID 177465253
2-phenyl-4-thiophen-2-ylfuro[3,2-c]quinoline
CID 101407722
6-amino-5-(1,3-benzothiazol-2-yl)-4-thiophen-2-ylpyridine-3-carbonitrile
CID 54768671
2-(3-thiophen-2-ylphenyl)-3H-quinazolin-4-one
CID 168551596
N-(1,3-benzothiazol-2-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55792015
N-(2-methyl-1,3-benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 2316246
3-hydroxy-2-thiophen-2-ylquinazolin-4-one
CID 14172895

Frequently Asked Questions

What is the IUPAC name of 6-thiophen-2-ylbenzo[a]phenothiazin-5-one?
The IUPAC name of 6-thiophen-2-ylbenzo[a]phenothiazin-5-one (CID 139235189) is 6-thiophen-2-ylbenzo[a]phenothiazin-5-one.
What is the SMILES notation for 6-thiophen-2-ylbenzo[a]phenothiazin-5-one?
The canonical SMILES for 6-thiophen-2-ylbenzo[a]phenothiazin-5-one is O=c1c(-c2cccs2)c2sc3ccccc3nc-2c2ccccc12.
What is the InChIKey of 6-thiophen-2-ylbenzo[a]phenothiazin-5-one?
The InChIKey is YXECCYQQMDBQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NOS2/c22-19-13-7-2-1-6-12(13)18-20(17(19)16-10-5-11-23-16)24-15-9-4-3-8-14(15)21-18/h1-11H.
What are the key properties of 6-thiophen-2-ylbenzo[a]phenothiazin-5-one?
6-thiophen-2-ylbenzo[a]phenothiazin-5-one has a molecular weight of 345.45 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-2-ylbenzo[a]phenothiazin-5-one is sourced from PubChem (CID 139235189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).