4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine

C12H8ClN3S — CID 4255524

IUPAC4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine
SMILESClc1ccsc1-c1ccnc(-n2cccc2)n1
InChIInChI=1S/C12H8ClN3S/c13-9-4-8-17-11(9)10-3-5-14-12(15-10)16-6-1-2-7-16/h1-8H
InChIKeyCVJRUNFFQIGCGF-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.65
Rot. Bonds2

About 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine

4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine (PubChem CID 4255524) has the molecular formula C12H8ClN3S and a molecular weight of 261.74 g/mol. Its IUPAC name is 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine
PubChem CID4255524
Molecular FormulaC12H8ClN3S
Molecular Weight261.74 g/mol
Exact Mass261.01
IUPAC Name4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine
SMILESClc1ccsc1-c1ccnc(-n2cccc2)n1
InChIInChI=1S/C12H8ClN3S/c13-9-4-8-17-11(9)10-3-5-14-12(15-10)16-6-1-2-7-16/h1-8H
InChIKeyCVJRUNFFQIGCGF-UHFFFAOYSA-N
XLogP3.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine?
The IUPAC name of 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine (CID 4255524) is 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine?
The canonical SMILES for 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine is Clc1ccsc1-c1ccnc(-n2cccc2)n1.
What is the InChIKey of 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine?
The InChIKey is CVJRUNFFQIGCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S/c13-9-4-8-17-11(9)10-3-5-14-12(15-10)16-6-1-2-7-16/h1-8H.
What are the key properties of 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine?
4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine has a molecular weight of 261.74 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorothiophen-2-yl)-2-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 4255524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).