4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

C12H8ClN3S2 — CID 6478615

IUPAC4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESC/C=C/Sc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C12H8ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h2-6H,1H3/b5-2+
InChIKeyQPRMLWWMFRFWGY-GORDUTHDSA-N
MW293.80 g/mol
LogP4.36
Rot. Bonds3

About 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 6478615) has the molecular formula C12H8ClN3S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID6478615
Molecular FormulaC12H8ClN3S2
Molecular Weight293.80 g/mol
Exact Mass292.98
IUPAC Name4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESC/C=C/Sc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C12H8ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h2-6H,1H3/b5-2+
InChIKeyQPRMLWWMFRFWGY-GORDUTHDSA-N
XLogP4.36
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 6478615) is 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is C/C=C/Sc1nc(Cl)c(C#N)c(-c2cccs2)n1.
What is the InChIKey of 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is QPRMLWWMFRFWGY-GORDUTHDSA-N. The full InChI is InChI=1S/C12H8ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h2-6H,1H3/b5-2+.
What are the key properties of 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 293.80 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 6478615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).