5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile

C18H13N3O2S — CID 11393508

IUPAC5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile
SMILESCC1(c2cccs2)OC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIInChI=1S/C18H13N3O2S/c1-18(16-3-2-8-24-16)13-9-11(14-7-5-12(10-19)20-14)4-6-15(13)21-17(22)23-18/h2-9,20H,1H3,(H,21,22)
InChIKeyZVPNUDLNAGABKM-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.44
Rot. Bonds2

About 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile

5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile (PubChem CID 11393508) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile
PubChem CID11393508
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile
SMILESCC1(c2cccs2)OC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIInChI=1S/C18H13N3O2S/c1-18(16-3-2-8-24-16)13-9-11(14-7-5-12(10-19)20-14)4-6-15(13)21-17(22)23-18/h2-9,20H,1H3,(H,21,22)
InChIKeyZVPNUDLNAGABKM-UHFFFAOYSA-N
XLogP4.44
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
CID 11439344
5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11256584
7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11303189
9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11157395
5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile
CID 10087003
2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile
CID 23509611
3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 44585548
2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid
CID 68866389
3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
CID 143131707
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-1-thiophen-2-ylisochromene
CID 15358081
tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11385722
6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 23509637

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile (CID 11393508) is 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile is CC1(c2cccs2)OC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21.
What is the InChIKey of 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile?
The InChIKey is ZVPNUDLNAGABKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-18(16-3-2-8-24-16)13-9-11(14-7-5-12(10-19)20-14)4-6-15(13)21-17(22)23-18/h2-9,20H,1H3,(H,21,22).
What are the key properties of 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile?
5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile has a molecular weight of 335.39 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 11393508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).