5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile

C19H16ClN3S — CID 71682787

IUPAC5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIInChI=1S/C19H16ClN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2
InChIKeySACITMCCQMEMDI-UHFFFAOYSA-N
MW353.88 g/mol
LogP4.87
Rot. Bonds6

About 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile

5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 71682787) has the molecular formula C19H16ClN3S and a molecular weight of 353.88 g/mol. Its IUPAC name is 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID71682787
Molecular FormulaC19H16ClN3S
Molecular Weight353.88 g/mol
Exact Mass353.08
IUPAC Name5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIInChI=1S/C19H16ClN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2
InChIKeySACITMCCQMEMDI-UHFFFAOYSA-N
XLogP4.87
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (CID 71682787) is 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1.
What is the InChIKey of 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is SACITMCCQMEMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2.
What are the key properties of 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 353.88 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 71682787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).