4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide

C25H23N3O3S — CID 1188051

IUPAC4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1
InChIInChI=1S/C25H23N3O3S/c1-15-6-7-16(2)21(12-15)27-24(30)17-8-10-18(11-9-17)31-14-23(29)28-25-20(13-26)19-4-3-5-22(19)32-25/h6-12H,3-5,14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyZLMDJXLKEFHQGR-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.00
Rot. Bonds6

About 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide

4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide (PubChem CID 1188051) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide
PubChem CID1188051
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1
InChIInChI=1S/C25H23N3O3S/c1-15-6-7-16(2)21(12-15)27-24(30)17-8-10-18(11-9-17)31-14-23(29)28-25-20(13-26)19-4-3-5-22(19)32-25/h6-12H,3-5,14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyZLMDJXLKEFHQGR-UHFFFAOYSA-N
XLogP5.00
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 993415
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)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 6031869
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2462752
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
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] 2-(4-chlorophenoxy)acetate
CID 3952964
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598060

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide?
The IUPAC name of 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide (CID 1188051) is 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide?
The canonical SMILES for 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide is Cc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1.
What is the InChIKey of 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide?
The InChIKey is ZLMDJXLKEFHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15-6-7-16(2)21(12-15)27-24(30)17-8-10-18(11-9-17)31-14-23(29)28-25-20(13-26)19-4-3-5-22(19)32-25/h6-12H,3-5,14H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide?
4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide has a molecular weight of 445.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzamide is sourced from PubChem (CID 1188051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).