2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide

C22H23BrN2O2S2 — CID 19228760

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
SMILESCC1CCc2c(C#N)c(NC(=O)COc3ccc(Br)cc3C(C)C)sc(=S)c2C1
InChIInChI=1S/C22H23BrN2O2S2/c1-12(2)16-9-14(23)5-7-19(16)27-11-20(26)25-21-18(10-24)15-6-4-13(3)8-17(15)22(28)29-21/h5,7,9,12-13H,4,6,8,11H2,1-3H3,(H,25,26)
InChIKeyFULLGDWUVKXYEV-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.38
Rot. Bonds5

About 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide

2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide (PubChem CID 19228760) has the molecular formula C22H23BrN2O2S2 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
PubChem CID19228760
Molecular FormulaC22H23BrN2O2S2
Molecular Weight491.48 g/mol
Exact Mass490.04
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
SMILESCC1CCc2c(C#N)c(NC(=O)COc3ccc(Br)cc3C(C)C)sc(=S)c2C1
InChIInChI=1S/C22H23BrN2O2S2/c1-12(2)16-9-14(23)5-7-19(16)27-11-20(26)25-21-18(10-24)15-6-4-13(3)8-17(15)22(28)29-21/h5,7,9,12-13H,4,6,8,11H2,1-3H3,(H,25,26)
InChIKeyFULLGDWUVKXYEV-UHFFFAOYSA-N
XLogP6.38
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19227818
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19229314
2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3325622
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19228009
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
CID 19228143
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
CID 19229019
2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 6991880
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791136
[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-(2-bromo-4,6-dimethylphenoxy)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2198256

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide (CID 19228760) is 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide is CC1CCc2c(C#N)c(NC(=O)COc3ccc(Br)cc3C(C)C)sc(=S)c2C1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
The InChIKey is FULLGDWUVKXYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2S2/c1-12(2)16-9-14(23)5-7-19(16)27-11-20(26)25-21-18(10-24)15-6-4-13(3)8-17(15)22(28)29-21/h5,7,9,12-13H,4,6,8,11H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide has a molecular weight of 491.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide is sourced from PubChem (CID 19228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).