N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide

C20H24N2OS — CID 4586733

IUPACN-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide
SMILESCCCC(=O)Nc1sc(C)c(-c2ccc(C(C)CC)cc2)c1C#N
InChIInChI=1S/C20H24N2OS/c1-5-7-18(23)22-20-17(12-21)19(14(4)24-20)16-10-8-15(9-11-16)13(3)6-2/h8-11,13H,5-7H2,1-4H3,(H,22,23)
InChIKeyDLUBOLRSIWNLGV-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.85
Rot. Bonds6

About N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide

N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide (PubChem CID 4586733) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide.

Molecular Properties

Compound NameN-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide
PubChem CID4586733
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC NameN-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide
SMILESCCCC(=O)Nc1sc(C)c(-c2ccc(C(C)CC)cc2)c1C#N
InChIInChI=1S/C20H24N2OS/c1-5-7-18(23)22-20-17(12-21)19(14(4)24-20)16-10-8-15(9-11-16)13(3)6-2/h8-11,13H,5-7H2,1-4H3,(H,22,23)
InChIKeyDLUBOLRSIWNLGV-UHFFFAOYSA-N
XLogP5.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[[4-[4-[(2S)-butan-2-yl]phenyl]-3-cyano-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124717167
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-2-phenoxyacetamide
CID 1246602
(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51705795
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)propanamide
CID 19590846
2,3-dichloro-N-[3-cyano-4-(4-ethylphenyl)-5-methylthiophen-2-yl]benzamide
CID 3656316
4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile
CID 98218431
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3,3-diphenylpropanamide
CID 4244032
6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377193
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1298124
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048
methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
CID 903836

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide?
The IUPAC name of N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide (CID 4586733) is N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide.
What is the SMILES notation for N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide?
The canonical SMILES for N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide is CCCC(=O)Nc1sc(C)c(-c2ccc(C(C)CC)cc2)c1C#N.
What is the InChIKey of N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide?
The InChIKey is DLUBOLRSIWNLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-5-7-18(23)22-20-17(12-21)19(14(4)24-20)16-10-8-15(9-11-16)13(3)6-2/h8-11,13H,5-7H2,1-4H3,(H,22,23).
What are the key properties of N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide?
N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide has a molecular weight of 340.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide is sourced from PubChem (CID 4586733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).