5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide

C23H24N4O2S — CID 138757170

IUPAC5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H24N4O2S/c1-23(2,3)15-11-9-14(10-12-15)18-17(13-24)20(25)30-19(18)21(28)27-22(29)26-16-7-5-4-6-8-16/h4-12,18-19H,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyHLTFYBUISZGJGI-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.23
Rot. Bonds3

About 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide

5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 138757170) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID138757170
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H24N4O2S/c1-23(2,3)15-11-9-14(10-12-15)18-17(13-24)20(25)30-19(18)21(28)27-22(29)26-16-7-5-4-6-8-16/h4-12,18-19H,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyHLTFYBUISZGJGI-UHFFFAOYSA-N
XLogP4.23
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide (CID 138757170) is 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide is CC(C)(C)c1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is HLTFYBUISZGJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-23(2,3)15-11-9-14(10-12-15)18-17(13-24)20(25)30-19(18)21(28)27-22(29)26-16-7-5-4-6-8-16/h4-12,18-19H,25H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 138757170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).