5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide

C24H26N4O3S — CID 138757197

IUPAC5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)NC(=O)C2SC(N)=C(C#N)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H26N4O3S/c1-24(2,3)15-10-8-14(9-11-15)19-18(13-25)21(26)32-20(19)22(29)28-23(30)27-16-6-5-7-17(12-16)31-4/h5-12,19-20H,26H2,1-4H3,(H2,27,28,29,30)
InChIKeyXLFVYUPEWAHAGL-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.23
Rot. Bonds4

About 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide

5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide (PubChem CID 138757197) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
PubChem CID138757197
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)NC(=O)C2SC(N)=C(C#N)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H26N4O3S/c1-24(2,3)15-10-8-14(9-11-15)19-18(13-25)21(26)32-20(19)22(29)28-23(30)27-16-6-5-7-17(12-16)31-4/h5-12,19-20H,26H2,1-4H3,(H2,27,28,29,30)
InChIKeyXLFVYUPEWAHAGL-UHFFFAOYSA-N
XLogP4.23
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide (CID 138757197) is 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide is COc1cccc(NC(=O)NC(=O)C2SC(N)=C(C#N)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is XLFVYUPEWAHAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-24(2,3)15-10-8-14(9-11-15)19-18(13-25)21(26)32-20(19)22(29)28-23(30)27-16-6-5-7-17(12-16)31-4/h5-12,19-20H,26H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 138757197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).