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

C20H18N4O2S — CID 138757128

IUPAC5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-7-9-13(10-8-12)16-15(11-21)18(22)27-17(16)19(25)24-20(26)23-14-5-3-2-4-6-14/h2-10,16-17H,22H2,1H3,(H2,23,24,25,26)
InChIKeyXHKOUHIDRYRACT-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.24
Rot. Bonds3

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

5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 138757128) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID138757128
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-7-9-13(10-8-12)16-15(11-21)18(22)27-17(16)19(25)24-20(26)23-14-5-3-2-4-6-14/h2-10,16-17H,22H2,1H3,(H2,23,24,25,26)
InChIKeyXHKOUHIDRYRACT-UHFFFAOYSA-N
XLogP3.24
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide (CID 138757128) is 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide is Cc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is XHKOUHIDRYRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-7-9-13(10-8-12)16-15(11-21)18(22)27-17(16)19(25)24-20(26)23-14-5-3-2-4-6-14/h2-10,16-17H,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-3-(4-methylphenyl)-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 138757128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).