2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile

C13H10Cl2N2OS — CID 3528189

IUPAC2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESCC(=O)C1SC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2OS/c1-6(18)12-11(8(5-16)13(17)19-12)7-2-3-9(14)10(15)4-7/h2-4,11-12H,17H2,1H3
InChIKeyNKZIEKKGKDQXCB-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.48
Rot. Bonds2

About 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile

2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile (PubChem CID 3528189) has the molecular formula C13H10Cl2N2OS and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile.

Molecular Properties

Compound Name2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
PubChem CID3528189
Molecular FormulaC13H10Cl2N2OS
Molecular Weight313.21 g/mol
Exact Mass311.99
IUPAC Name2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESCC(=O)C1SC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2OS/c1-6(18)12-11(8(5-16)13(17)19-12)7-2-3-9(14)10(15)4-7/h2-4,11-12H,17H2,1H3
InChIKeyNKZIEKKGKDQXCB-UHFFFAOYSA-N
XLogP3.48
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
The IUPAC name of 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile (CID 3528189) is 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile.
What is the SMILES notation for 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
The canonical SMILES for 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile is CC(=O)C1SC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
The InChIKey is NKZIEKKGKDQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2OS/c1-6(18)12-11(8(5-16)13(17)19-12)7-2-3-9(14)10(15)4-7/h2-4,11-12H,17H2,1H3.
What are the key properties of 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile has a molecular weight of 313.21 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile is sourced from PubChem (CID 3528189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).