2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile

C23H22N2OS — CID 3319662

IUPAC2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(C(C)(C)C)cc2)sc(Nc2ccccc2)c1C#N
InChIInChI=1S/C23H22N2OS/c1-15-19(14-24)22(25-18-8-6-5-7-9-18)27-21(15)20(26)16-10-12-17(13-11-16)23(2,3)4/h5-13,25H,1-4H3
InChIKeyQNUOGWSHTABBSF-UHFFFAOYSA-N
MW374.51 g/mol
LogP6.20
Rot. Bonds4

About 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile

2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile (PubChem CID 3319662) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile
PubChem CID3319662
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(C(C)(C)C)cc2)sc(Nc2ccccc2)c1C#N
InChIInChI=1S/C23H22N2OS/c1-15-19(14-24)22(25-18-8-6-5-7-9-18)27-21(15)20(26)16-10-12-17(13-11-16)23(2,3)4/h5-13,25H,1-4H3
InChIKeyQNUOGWSHTABBSF-UHFFFAOYSA-N
XLogP6.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile?
The IUPAC name of 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile (CID 3319662) is 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile is Cc1c(C(=O)c2ccc(C(C)(C)C)cc2)sc(Nc2ccccc2)c1C#N.
What is the InChIKey of 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile?
The InChIKey is QNUOGWSHTABBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-15-19(14-24)22(25-18-8-6-5-7-9-18)27-21(15)20(26)16-10-12-17(13-11-16)23(2,3)4/h5-13,25H,1-4H3.
What are the key properties of 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile?
2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile has a molecular weight of 374.51 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile is sourced from PubChem (CID 3319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).