3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C20H13ClN4S — CID 45275287

IUPAC3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)c1
InChIInChI=1S/C20H13ClN4S/c21-17-7-2-1-5-13(17)9-15-10-16-18(23)24-19(25-20(16)26-15)14-6-3-4-12(8-14)11-22/h1-8,10H,9H2,(H2,23,24,25)
InChIKeyXLXCMWODNIWATL-UHFFFAOYSA-N
MW376.87 g/mol
LogP5.06
Rot. Bonds3

About 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45275287) has the molecular formula C20H13ClN4S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45275287
Molecular FormulaC20H13ClN4S
Molecular Weight376.87 g/mol
Exact Mass376.05
IUPAC Name3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)c1
InChIInChI=1S/C20H13ClN4S/c21-17-7-2-1-5-13(17)9-15-10-16-18(23)24-19(25-20(16)26-15)14-6-3-4-12(8-14)11-22/h1-8,10H,9H2,(H2,23,24,25)
InChIKeyXLXCMWODNIWATL-UHFFFAOYSA-N
XLogP5.06
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45275287) is 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is XLXCMWODNIWATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4S/c21-17-7-2-1-5-13(17)9-15-10-16-18(23)24-19(25-20(16)26-15)14-6-3-4-12(8-14)11-22/h1-8,10H,9H2,(H2,23,24,25).
What are the key properties of 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 376.87 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(2-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45275287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).