2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H27BrN2O2S — CID 4831139

IUPAC2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C21H27BrN2O2S/c22-21-8-12-5-13(9-21)7-20(6-12,11-21)10-16(25)24-19-17(18(23)26)14-3-1-2-4-15(14)27-19/h12-13H,1-11H2,(H2,23,26)(H,24,25)
InChIKeyHNQZZHGDCAOFBT-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.79
Rot. Bonds4

About 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4831139) has the molecular formula C21H27BrN2O2S and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4831139
Molecular FormulaC21H27BrN2O2S
Molecular Weight451.43 g/mol
Exact Mass450.10
IUPAC Name2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C21H27BrN2O2S/c22-21-8-12-5-13(9-21)7-20(6-12,11-21)10-16(25)24-19-17(18(23)26)14-3-1-2-4-15(14)27-19/h12-13H,1-11H2,(H2,23,26)(H,24,25)
InChIKeyHNQZZHGDCAOFBT-UHFFFAOYSA-N
XLogP4.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98121156
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98288239
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7370761
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
2-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175836426
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4831139) is 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HNQZZHGDCAOFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2S/c22-21-8-12-5-13(9-21)7-20(6-12,11-21)10-16(25)24-19-17(18(23)26)14-3-1-2-4-15(14)27-19/h12-13H,1-11H2,(H2,23,26)(H,24,25).
What are the key properties of 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 451.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4831139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).