4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile

C15H14N6OS2 — CID 22166900

IUPAC4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CS(=O)c2nc3cscc3[nH]2)nc1N1CCCC1
InChIInChI=1S/C15H14N6OS2/c16-5-10-6-17-13(20-14(10)21-3-1-2-4-21)9-24(22)15-18-11-7-23-8-12(11)19-15/h6-8H,1-4,9H2,(H,18,19)
InChIKeyPPGZWEOAEQTANV-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.19
Rot. Bonds4

About 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile

4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile (PubChem CID 22166900) has the molecular formula C15H14N6OS2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile
PubChem CID22166900
Molecular FormulaC15H14N6OS2
Molecular Weight358.45 g/mol
Exact Mass358.07
IUPAC Name4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CS(=O)c2nc3cscc3[nH]2)nc1N1CCCC1
InChIInChI=1S/C15H14N6OS2/c16-5-10-6-17-13(20-14(10)21-3-1-2-4-21)9-24(22)15-18-11-7-23-8-12(11)19-15/h6-8H,1-4,9H2,(H,18,19)
InChIKeyPPGZWEOAEQTANV-UHFFFAOYSA-N
XLogP2.19
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile (CID 22166900) is 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile is N#Cc1cnc(CS(=O)c2nc3cscc3[nH]2)nc1N1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is PPGZWEOAEQTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS2/c16-5-10-6-17-13(20-14(10)21-3-1-2-4-21)9-24(22)15-18-11-7-23-8-12(11)19-15/h6-8H,1-4,9H2,(H,18,19).
What are the key properties of 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile?
4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22166900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).