N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide

C21H22N2O3S — CID 108807489

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C21H22N2O3S/c1-13-7-9-18(26-2)15(11-13)17(24)8-10-20(25)23-21-16(12-22)14-5-3-4-6-19(14)27-21/h7,9,11H,3-6,8,10H2,1-2H3,(H,23,25)
InChIKeyVKFLPXOXEXHTSM-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.42
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide (PubChem CID 108807489) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
PubChem CID108807489
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C21H22N2O3S/c1-13-7-9-18(26-2)15(11-13)17(24)8-10-20(25)23-21-16(12-22)14-5-3-4-6-19(14)27-21/h7,9,11H,3-6,8,10H2,1-2H3,(H,23,25)
InChIKeyVKFLPXOXEXHTSM-UHFFFAOYSA-N
XLogP4.42
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560409
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)sulfanylpropanamide
CID 52772459
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1038500
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35687500
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 4795561
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903378
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 5435538

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide (CID 108807489) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide is COc1ccc(C)cc1C(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The InChIKey is VKFLPXOXEXHTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-7-9-18(26-2)15(11-13)17(24)8-10-20(25)23-21-16(12-22)14-5-3-4-6-19(14)27-21/h7,9,11H,3-6,8,10H2,1-2H3,(H,23,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide has a molecular weight of 382.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108807489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).