5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide

C21H20N4O2S — CID 42639000

IUPAC5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-7-9-15(10-8-13)17-16(11-22)19(23)28-18(17)20(26)25-21(27)24-12-14-5-3-2-4-6-14/h2-10,17-18H,12,23H2,1H3,(H2,24,25,26,27)
InChIKeyRVQWVDINFKIGHE-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.91
Rot. Bonds4

About 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide

5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 42639000) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID42639000
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-7-9-15(10-8-13)17-16(11-22)19(23)28-18(17)20(26)25-21(27)24-12-14-5-3-2-4-6-14/h2-10,17-18H,12,23H2,1H3,(H2,24,25,26,27)
InChIKeyRVQWVDINFKIGHE-UHFFFAOYSA-N
XLogP2.91
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide (CID 42639000) is 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide is Cc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is RVQWVDINFKIGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-7-9-15(10-8-13)17-16(11-22)19(23)28-18(17)20(26)25-21(27)24-12-14-5-3-2-4-6-14/h2-10,17-18H,12,23H2,1H3,(H2,24,25,26,27).
What are the key properties of 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 42639000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).