(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one

C23H22N2OS2 — CID 7634002

IUPAC(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
SMILESCc1cc(C(=O)[C@@H](C)SC2=Nc3ccccc3CS2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22N2OS2/c1-15-13-20(16(2)25(15)19-10-5-4-6-11-19)22(26)17(3)28-23-24-21-12-8-7-9-18(21)14-27-23/h4-13,17H,14H2,1-3H3/t17-/m1/s1
InChIKeyCDMIGXJGTGSYFJ-QGZVFWFLSA-N
MW406.58 g/mol
LogP6.33
Rot. Bonds4

About (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one

(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one (PubChem CID 7634002) has the molecular formula C23H22N2OS2 and a molecular weight of 406.58 g/mol. Its IUPAC name is (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
PubChem CID7634002
Molecular FormulaC23H22N2OS2
Molecular Weight406.58 g/mol
Exact Mass406.12
IUPAC Name(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
SMILESCc1cc(C(=O)[C@@H](C)SC2=Nc3ccccc3CS2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22N2OS2/c1-15-13-20(16(2)25(15)19-10-5-4-6-11-19)22(26)17(3)28-23-24-21-12-8-7-9-18(21)14-27-23/h4-13,17H,14H2,1-3H3/t17-/m1/s1
InChIKeyCDMIGXJGTGSYFJ-QGZVFWFLSA-N
XLogP6.33
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7634019
(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7894557
(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7865453
(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7262622
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 40972490
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2107268
(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7894553
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 40550348
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one (CID 7634002) is (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one is Cc1cc(C(=O)[C@@H](C)SC2=Nc3ccccc3CS2)c(C)n1-c1ccccc1.
What is the InChIKey of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?
The InChIKey is CDMIGXJGTGSYFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N2OS2/c1-15-13-20(16(2)25(15)19-10-5-4-6-11-19)22(26)17(3)28-23-24-21-12-8-7-9-18(21)14-27-23/h4-13,17H,14H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one has a molecular weight of 406.58 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one is sourced from PubChem (CID 7634002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).