2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile

C16H10ClN3S2 — CID 507178

IUPAC2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H10ClN3S2/c17-15-12(9-18)14(13-7-4-8-21-13)19-16(20-15)22-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyIWFAKAZJKBGPNF-UHFFFAOYSA-N
MW343.86 g/mol
LogP5.02
Rot. Bonds4

About 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile

2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 507178) has the molecular formula C16H10ClN3S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID507178
Molecular FormulaC16H10ClN3S2
Molecular Weight343.86 g/mol
Exact Mass343.00
IUPAC Name2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H10ClN3S2/c17-15-12(9-18)14(13-7-4-8-21-13)19-16(20-15)22-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyIWFAKAZJKBGPNF-UHFFFAOYSA-N
XLogP5.02
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.86
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 507178) is 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile is N#Cc1c(Cl)nc(SCc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is IWFAKAZJKBGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S2/c17-15-12(9-18)14(13-7-4-8-21-13)19-16(20-15)22-10-11-5-2-1-3-6-11/h1-8H,10H2.
What are the key properties of 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 343.86 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).