[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

C26H33N3O4S — CID 41061198

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESN#Cc1c(NC(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCCC2
InChIInChI=1S/C26H33N3O4S/c27-13-20-19-4-2-1-3-5-21(19)34-25(20)29-23(31)15-33-24(32)14-28-22(30)12-26-9-16-6-17(10-26)8-18(7-16)11-26/h16-18H,1-12,14-15H2,(H,28,30)(H,29,31)
InChIKeyPLCOFNZUVGMISK-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.09
Rot. Bonds7

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (PubChem CID 41061198) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
PubChem CID41061198
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESN#Cc1c(NC(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCCC2
InChIInChI=1S/C26H33N3O4S/c27-13-20-19-4-2-1-3-5-21(19)34-25(20)29-23(31)15-33-24(32)14-28-22(30)12-26-9-16-6-17(10-26)8-18(7-16)11-26/h16-18H,1-12,14-15H2,(H,28,30)(H,29,31)
InChIKeyPLCOFNZUVGMISK-UHFFFAOYSA-N
XLogP4.09
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate with MolForge

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Related Compounds

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate
CID 71896880
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
CID 2946334
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2434099
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98288239
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35691264
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 5131645
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 98303821
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734381
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (CID 41061198) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is N#Cc1c(NC(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The InChIKey is PLCOFNZUVGMISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c27-13-20-19-4-2-1-3-5-21(19)34-25(20)29-23(31)15-33-24(32)14-28-22(30)12-26-9-16-6-17(10-26)8-18(7-16)11-26/h16-18H,1-12,14-15H2,(H,28,30)(H,29,31).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate has a molecular weight of 483.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is sourced from PubChem (CID 41061198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).