2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

C11H9ClN2OS2 — CID 87327732

IUPAC2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C11H9ClN2OS2/c1-16-11-13-5-4-8(14-11)7(6-15)9-2-3-10(12)17-9/h2-7H,1H3
InChIKeyAAZHEDVGTAWFMS-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.24
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde

2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (PubChem CID 87327732) has the molecular formula C11H9ClN2OS2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
PubChem CID87327732
Molecular FormulaC11H9ClN2OS2
Molecular Weight284.79 g/mol
Exact Mass283.98
IUPAC Name2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
SMILESCSc1nccc(C(C=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C11H9ClN2OS2/c1-16-11-13-5-4-8(14-11)7(6-15)9-2-3-10(12)17-9/h2-7H,1H3
InChIKeyAAZHEDVGTAWFMS-UHFFFAOYSA-N
XLogP3.24
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-Dichloro-3-thienyl)-2-pyrimidinyl methyl sulfide
CID 1484812
2-(Allylsulfanyl)-4-(2,5-dichloro-3-thienyl)pyrimidine
CID 3806023
1-(4-Chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
CID 2811866
2-(2-Methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 22322074
4-(2-Chloropyrimidin-4-yl)thiophene-2-carbaldehyde
CID 57618596
5-(2-Chloropyrimidin-4-yl)thiophene-2-carbaldehyde
CID 59857089
1-(5-Chloro-2-thienyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethanone
CID 67257923
1-(5-Chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
CID 67258674
1-(5-Chlorothiophen-2-yl)-2-pyrimidin-4-ylethanone
CID 67259112
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
CID 67261196
3-(Dimethylamino)-1-(5-chloro-2-thienyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]prop-2-en-1-one
CID 67261197
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
CID 67389164

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde (CID 87327732) is 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is CSc1nccc(C(C=O)c2ccc(Cl)s2)n1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
The InChIKey is AAZHEDVGTAWFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS2/c1-16-11-13-5-4-8(14-11)7(6-15)9-2-3-10(12)17-9/h2-7H,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde?
2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde has a molecular weight of 284.79 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde is sourced from PubChem (CID 87327732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).