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

C20H16N2OS2 — CID 1488087

IUPAC4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile
SMILESCc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C20H16N2OS2/c1-13-7-9-14(10-8-13)12-24-20-16(11-21)17(22)19(25-20)18(23)15-5-3-2-4-6-15/h2-10H,12,22H2,1H3
InChIKeyOLTIUHITCCOROY-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.03
Rot. Bonds5

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

4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile (PubChem CID 1488087) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile
PubChem CID1488087
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile
SMILESCc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C20H16N2OS2/c1-13-7-9-14(10-8-13)12-24-20-16(11-21)17(22)19(25-20)18(23)15-5-3-2-4-6-15/h2-10H,12,22H2,1H3
InChIKeyOLTIUHITCCOROY-UHFFFAOYSA-N
XLogP5.03
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile (CID 1488087) is 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile is Cc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1.
What is the InChIKey of 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile?
The InChIKey is OLTIUHITCCOROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-13-7-9-14(10-8-13)12-24-20-16(11-21)17(22)19(25-20)18(23)15-5-3-2-4-6-15/h2-10H,12,22H2,1H3.
What are the key properties of 4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile?
4-amino-5-benzoyl-2-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile has a molecular weight of 364.50 g/mol, XLogP of 5.03, 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-[(4-methylphenyl)methylsulfanyl]thiophene-3-carbonitrile is sourced from PubChem (CID 1488087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).