5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

C14H10ClNOS2 — CID 627943

IUPAC5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C14H10ClNOS2/c1-8(17)13-12(9-3-5-10(15)6-4-9)11(7-16)14(18-2)19-13/h3-6H,1-2H3
InChIKeyDZABTJAQLCLMRM-UHFFFAOYSA-N
MW307.83 g/mol
LogP4.86
Rot. Bonds3

About 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 627943) has the molecular formula C14H10ClNOS2 and a molecular weight of 307.83 g/mol. Its IUPAC name is 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID627943
Molecular FormulaC14H10ClNOS2
Molecular Weight307.83 g/mol
Exact Mass306.99
IUPAC Name5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C14H10ClNOS2/c1-8(17)13-12(9-3-5-10(15)6-4-9)11(7-16)14(18-2)19-13/h3-6H,1-2H3
InChIKeyDZABTJAQLCLMRM-UHFFFAOYSA-N
XLogP4.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (CID 627943) is 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is DZABTJAQLCLMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS2/c1-8(17)13-12(9-3-5-10(15)6-4-9)11(7-16)14(18-2)19-13/h3-6H,1-2H3.
What are the key properties of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 307.83 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 627943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).