N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide

C22H24N2O2S2 — CID 19228143

IUPACN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
SMILESCc1ccccc1OCCCC(=O)Nc1sc(=S)c2c(c1C#N)CCC(C)C2
InChIInChI=1S/C22H24N2O2S2/c1-14-9-10-16-17(12-14)22(27)28-21(18(16)13-23)24-20(25)8-5-11-26-19-7-4-3-6-15(19)2/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,24,25)
InChIKeyBESPFJTZGFDDNU-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.58
Rot. Bonds6

About N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide (PubChem CID 19228143) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
PubChem CID19228143
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC NameN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
SMILESCc1ccccc1OCCCC(=O)Nc1sc(=S)c2c(c1C#N)CCC(C)C2
InChIInChI=1S/C22H24N2O2S2/c1-14-9-10-16-17(12-14)22(27)28-21(18(16)13-23)24-20(25)8-5-11-26-19-7-4-3-6-15(19)2/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,24,25)
InChIKeyBESPFJTZGFDDNU-UHFFFAOYSA-N
XLogP5.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19229142
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)-3-(3,4-dimethoxyphenyl)propanamide
CID 19229314
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-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)naphthalene-1-carboxamide
CID 19229019
2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
CID 19226463
2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19228760
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207359
(E)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 19227113
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 24595057

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide?
The IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide (CID 19228143) is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide.
What is the SMILES notation for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide?
The canonical SMILES for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide is Cc1ccccc1OCCCC(=O)Nc1sc(=S)c2c(c1C#N)CCC(C)C2.
What is the InChIKey of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide?
The InChIKey is BESPFJTZGFDDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-14-9-10-16-17(12-14)22(27)28-21(18(16)13-23)24-20(25)8-5-11-26-19-7-4-3-6-15(19)2/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,24,25).
What are the key properties of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide?
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide has a molecular weight of 412.58 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide is sourced from PubChem (CID 19228143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).