4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile

C17H19N3OS — CID 133168508

IUPAC4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
SMILESCc1ccc(Sc2c(N)cc(C#N)n2CC2CCCO2)cc1
InChIInChI=1S/C17H19N3OS/c1-12-4-6-15(7-5-12)22-17-16(19)9-13(10-18)20(17)11-14-3-2-8-21-14/h4-7,9,14H,2-3,8,11,19H2,1H3
InChIKeyDOPBHLZGBZYEKG-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.58
Rot. Bonds4

About 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile

4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile (PubChem CID 133168508) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
PubChem CID133168508
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
SMILESCc1ccc(Sc2c(N)cc(C#N)n2CC2CCCO2)cc1
InChIInChI=1S/C17H19N3OS/c1-12-4-6-15(7-5-12)22-17-16(19)9-13(10-18)20(17)11-14-3-2-8-21-14/h4-7,9,14H,2-3,8,11,19H2,1H3
InChIKeyDOPBHLZGBZYEKG-UHFFFAOYSA-N
XLogP3.58
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 100775429
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 125062428
4-amino-5-(1-methoxypropan-2-yloxy)-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
CID 133168460
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
(2R)-2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 130321966
bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 144869780
5-amino-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 165482338
2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]acetonitrile
CID 116791254
3-amino-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466705
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056
2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
CID 8634296
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile (CID 133168508) is 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile is Cc1ccc(Sc2c(N)cc(C#N)n2CC2CCCO2)cc1.
What is the InChIKey of 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile?
The InChIKey is DOPBHLZGBZYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-4-6-15(7-5-12)22-17-16(19)9-13(10-18)20(17)11-14-3-2-8-21-14/h4-7,9,14H,2-3,8,11,19H2,1H3.
What are the key properties of 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile?
4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile has a molecular weight of 313.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 133168508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).