[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C21H23BrN2O3S — CID 98288239

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCC2
InChIInChI=1S/C21H23BrN2O3S/c22-21-7-12-4-13(8-21)6-20(5-12,11-21)19(26)27-10-17(25)24-18-15(9-23)14-2-1-3-16(14)28-18/h12-13H,1-8,10-11H2,(H,24,25)/t12-,13-,20?,21?/m1/s1
InChIKeyUVPNKAYCCYOJFM-QQRKTFAASA-N
MW463.40 g/mol
LogP4.32
Rot. Bonds4

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98288239) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98288239
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCC2
InChIInChI=1S/C21H23BrN2O3S/c22-21-7-12-4-13(8-21)6-20(5-12,11-21)19(26)27-10-17(25)24-18-15(9-23)14-2-1-3-16(14)28-18/h12-13H,1-8,10-11H2,(H,24,25)/t12-,13-,20?,21?/m1/s1
InChIKeyUVPNKAYCCYOJFM-QQRKTFAASA-N
XLogP4.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4691700
[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
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926906
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065655
(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide
CID 98334470
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783740
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020944
2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4831139
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
CID 2946334

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98288239) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is N#Cc1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is UVPNKAYCCYOJFM-QQRKTFAASA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c22-21-7-12-4-13(8-21)6-20(5-12,11-21)19(26)27-10-17(25)24-18-15(9-23)14-2-1-3-16(14)28-18/h12-13H,1-8,10-11H2,(H,24,25)/t12-,13-,20?,21?/m1/s1.
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 463.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98288239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).