N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide

C21H16N2OS3 — CID 17013105

IUPACN-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide
SMILESCc1ccc(S/C(Sc2ccccc2)=C(/C#N)NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2OS3/c1-15-9-11-17(12-10-15)27-21(26-16-6-3-2-4-7-16)18(14-22)23-20(24)19-8-5-13-25-19/h2-13H,1H3,(H,23,24)/b21-18-
InChIKeyBYZONHNNJPPCKD-UZYVYHOESA-N
MW408.57 g/mol
LogP6.06
Rot. Bonds6

About N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide

N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide (PubChem CID 17013105) has the molecular formula C21H16N2OS3 and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide
PubChem CID17013105
Molecular FormulaC21H16N2OS3
Molecular Weight408.57 g/mol
Exact Mass408.04
IUPAC NameN-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide
SMILESCc1ccc(S/C(Sc2ccccc2)=C(/C#N)NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2OS3/c1-15-9-11-17(12-10-15)27-21(26-16-6-3-2-4-7-16)18(14-22)23-20(24)19-8-5-13-25-19/h2-13H,1H3,(H,23,24)/b21-18-
InChIKeyBYZONHNNJPPCKD-UZYVYHOESA-N
XLogP6.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide (CID 17013105) is N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide is Cc1ccc(S/C(Sc2ccccc2)=C(/C#N)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide?
The InChIKey is BYZONHNNJPPCKD-UZYVYHOESA-N. The full InChI is InChI=1S/C21H16N2OS3/c1-15-9-11-17(12-10-15)27-21(26-16-6-3-2-4-7-16)18(14-22)23-20(24)19-8-5-13-25-19/h2-13H,1H3,(H,23,24)/b21-18-.
What are the key properties of N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide?
N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 17013105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).