[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate

C22H23BrN2O4S — CID 3608004

IUPAC[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)CCCOc3cccc(Br)c3)c2C#N)C1
InChIInChI=1S/C22H23BrN2O4S/c1-14-7-8-17-18(12-24)22(30-19(17)10-14)25-20(26)13-29-21(27)6-3-9-28-16-5-2-4-15(23)11-16/h2,4-5,11,14H,3,6-10,13H2,1H3,(H,25,26)
InChIKeyXPRGGWHMGOVIAP-UHFFFAOYSA-N
MW491.41 g/mol
LogP4.85
Rot. Bonds8

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate (PubChem CID 3608004) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
PubChem CID3608004
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)CCCOc3cccc(Br)c3)c2C#N)C1
InChIInChI=1S/C22H23BrN2O4S/c1-14-7-8-17-18(12-24)22(30-19(17)10-14)25-20(26)13-29-21(27)6-3-9-28-16-5-2-4-15(23)11-16/h2,4-5,11,14H,3,6-10,13H2,1H3,(H,25,26)
InChIKeyXPRGGWHMGOVIAP-UHFFFAOYSA-N
XLogP4.85
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 4202101
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2470919
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-oxopentanoate
CID 8613409
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 42963813
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848117
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
methyl (6R)-2-[[2-(3-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051272
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207359
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 32700804
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798921
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2127326
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate (CID 3608004) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate is CC1CCc2c(sc(NC(=O)COC(=O)CCCOc3cccc(Br)c3)c2C#N)C1.
What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The InChIKey is XPRGGWHMGOVIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-14-7-8-17-18(12-24)22(30-19(17)10-14)25-20(26)13-29-21(27)6-3-9-28-16-5-2-4-15(23)11-16/h2,4-5,11,14H,3,6-10,13H2,1H3,(H,25,26).
What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate has a molecular weight of 491.41 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 3608004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).