4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide

C23H21ClN2O2S — CID 4172635

IUPAC4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1sc(C)c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H21ClN2O2S/c1-15-13-18(24)10-11-20(15)28-12-6-9-21(27)26-23-19(14-25)22(16(2)29-23)17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,26,27)
InChIKeySRBGPWBYVYXXPY-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.35
Rot. Bonds7

About 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide (PubChem CID 4172635) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide
PubChem CID4172635
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1sc(C)c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H21ClN2O2S/c1-15-13-18(24)10-11-20(15)28-12-6-9-21(27)26-23-19(14-25)22(16(2)29-23)17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,26,27)
InChIKeySRBGPWBYVYXXPY-UHFFFAOYSA-N
XLogP6.35
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3357191
4-(4-chloro-2-methylphenoxy)-N-(4-phenyldiazenylphenyl)butanamide
CID 4640199
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4148471
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
CID 154757997
N-(2-anilino-2-oxoethyl)-4-(4-chloro-2-methylphenoxy)-N-methylbutanamide
CID 55637724
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4137197
N-(3-cyanothiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2970423

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide (CID 4172635) is 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc(C)c(-c2ccccc2)c1C#N.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide?
The InChIKey is SRBGPWBYVYXXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-15-13-18(24)10-11-20(15)28-12-6-9-21(27)26-23-19(14-25)22(16(2)29-23)17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,26,27).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide has a molecular weight of 424.95 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide is sourced from PubChem (CID 4172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).