2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide

C23H26N2O2S2 — CID 19227818

IUPAC2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
SMILESCC1CCc2c(C#N)c(NC(=O)COc3ccc(C(C)(C)C)cc3)sc(=S)c2C1
InChIInChI=1S/C23H26N2O2S2/c1-14-5-10-17-18(11-14)22(28)29-21(19(17)12-24)25-20(26)13-27-16-8-6-15(7-9-16)23(2,3)4/h6-9,14H,5,10-11,13H2,1-4H3,(H,25,26)
InChIKeyCGVDQNFZKUWVRN-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.79
Rot. Bonds4

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

2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide (PubChem CID 19227818) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
PubChem CID19227818
Molecular FormulaC23H26N2O2S2
Molecular Weight426.61 g/mol
Exact Mass426.14
IUPAC Name2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
SMILESCC1CCc2c(C#N)c(NC(=O)COc3ccc(C(C)(C)C)cc3)sc(=S)c2C1
InChIInChI=1S/C23H26N2O2S2/c1-14-5-10-17-18(11-14)22(28)29-21(19(17)12-24)25-20(26)13-27-16-8-6-15(7-9-16)23(2,3)4/h6-9,14H,5,10-11,13H2,1-4H3,(H,25,26)
InChIKeyCGVDQNFZKUWVRN-UHFFFAOYSA-N
XLogP5.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.79
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

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19228009
2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19228760
2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 6991880
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
CID 19228143
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19229314
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
CID 19229019
2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
CID 19226463
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791136
2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 3430512
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 19227113

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide (CID 19227818) is 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide is CC1CCc2c(C#N)c(NC(=O)COc3ccc(C(C)(C)C)cc3)sc(=S)c2C1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
The InChIKey is CGVDQNFZKUWVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c1-14-5-10-17-18(11-14)22(28)29-21(19(17)12-24)25-20(26)13-27-16-8-6-15(7-9-16)23(2,3)4/h6-9,14H,5,10-11,13H2,1-4H3,(H,25,26).
What are the key properties of 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide?
2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide has a molecular weight of 426.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide is sourced from PubChem (CID 19227818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).