2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile

C13H15N3S — CID 62842982

IUPAC2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(C(C)c2ccsc2)c1C
InChIInChI=1S/C13H15N3S/c1-8-9(2)16(13(15)12(8)6-14)10(3)11-4-5-17-7-11/h4-5,7,10H,15H2,1-3H3
InChIKeyDSFNHGSNSHBQOM-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.23
Rot. Bonds2

About 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile

2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile (PubChem CID 62842982) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile
PubChem CID62842982
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(C(C)c2ccsc2)c1C
InChIInChI=1S/C13H15N3S/c1-8-9(2)16(13(15)12(8)6-14)10(3)11-4-5-17-7-11/h4-5,7,10H,15H2,1-3H3
InChIKeyDSFNHGSNSHBQOM-UHFFFAOYSA-N
XLogP3.23
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile (CID 62842982) is 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(C(C)c2ccsc2)c1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile?
The InChIKey is DSFNHGSNSHBQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-8-9(2)16(13(15)12(8)6-14)10(3)11-4-5-17-7-11/h4-5,7,10H,15H2,1-3H3.
What are the key properties of 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile has a molecular weight of 245.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 62842982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).