N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide

C24H28Cl2N2O2S — CID 5116893

IUPACN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C#N)C1
InChIInChI=1S/C24H28Cl2N2O2S/c1-4-24(2,3)15-7-9-17-18(14-27)23(31-21(17)12-15)28-22(29)6-5-11-30-20-10-8-16(25)13-19(20)26/h8,10,13,15H,4-7,9,11-12H2,1-3H3,(H,28,29)
InChIKeyQRPBJBRFJWHRIZ-UHFFFAOYSA-N
MW479.47 g/mol
LogP7.27
Rot. Bonds8

About N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 5116893) has the molecular formula C24H28Cl2N2O2S and a molecular weight of 479.47 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide
PubChem CID5116893
Molecular FormulaC24H28Cl2N2O2S
Molecular Weight479.47 g/mol
Exact Mass478.12
IUPAC NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C#N)C1
InChIInChI=1S/C24H28Cl2N2O2S/c1-4-24(2,3)15-7-9-17-18(14-27)23(31-21(17)12-15)28-22(29)6-5-11-30-20-10-8-16(25)13-19(20)26/h8,10,13,15H,4-7,9,11-12H2,1-3H3,(H,28,29)
InChIKeyQRPBJBRFJWHRIZ-UHFFFAOYSA-N
XLogP7.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 57.27
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

5-[[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573625
2-(4-chlorophenyl)-N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 7027660
5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide
CID 4216229
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4148471
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 4252397
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclopentylpropanamide
CID 5105021
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(dimethylamino)acetamide
CID 22200583
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3506648
N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 7317652
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 19640751

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide (CID 5116893) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C#N)C1.
What is the InChIKey of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is QRPBJBRFJWHRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2S/c1-4-24(2,3)15-7-9-17-18(14-27)23(31-21(17)12-15)28-22(29)6-5-11-30-20-10-8-16(25)13-19(20)26/h8,10,13,15H,4-7,9,11-12H2,1-3H3,(H,28,29).
What are the key properties of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide?
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 479.47 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 5116893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).