4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile

C19H12Cl2N2OS2 — CID 4268061

IUPAC4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)c(Cl)c2)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C19H12Cl2N2OS2/c20-14-7-6-11(8-15(14)21)10-25-19-13(9-22)16(23)18(26-19)17(24)12-4-2-1-3-5-12/h1-8H,10,23H2
InChIKeyIOPCIJHEODUKCL-UHFFFAOYSA-N
MW419.36 g/mol
LogP6.03
Rot. Bonds5

About 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile

4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile (PubChem CID 4268061) has the molecular formula C19H12Cl2N2OS2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile
PubChem CID4268061
Molecular FormulaC19H12Cl2N2OS2
Molecular Weight419.36 g/mol
Exact Mass417.98
IUPAC Name4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)c(Cl)c2)sc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C19H12Cl2N2OS2/c20-14-7-6-11(8-15(14)21)10-25-19-13(9-22)16(23)18(26-19)17(24)12-4-2-1-3-5-12/h1-8H,10,23H2
InChIKeyIOPCIJHEODUKCL-UHFFFAOYSA-N
XLogP6.03
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-benzoyl-2-propylsulfanylthiophene-3-carbonitrile
CID 54293871
4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile
CID 54069770
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
4-amino-5-benzoyl-2-(2-cyanoanilino)thiophene-3-carbonitrile
CID 4275802
3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
CID 3366201
3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 51347983
4-amino-5-benzoyl-2-phenacylsulfanylthiophene-3-carboxamide
CID 11784254
3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23802495
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
CID 94804911
3,6-diamino-2-benzoylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 6937260
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile (CID 4268061) is 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile is N#Cc1c(SCc2ccc(Cl)c(Cl)c2)sc(C(=O)c2ccccc2)c1N.
What is the InChIKey of 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile?
The InChIKey is IOPCIJHEODUKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2OS2/c20-14-7-6-11(8-15(14)21)10-25-19-13(9-22)16(23)18(26-19)17(24)12-4-2-1-3-5-12/h1-8H,10,23H2.
What are the key properties of 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile?
4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile has a molecular weight of 419.36 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile is sourced from PubChem (CID 4268061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).