N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid

C37H39NO4S — CID 144948738

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid
SMILESCC(C)=C(C)c1cc(C(=O)NCC2COc3ccccc3O2)ccc1C.CCc1ccc(-c2ccccc2C(=O)S)cc1
InChIInChI=1S/C22H25NO3.C15H14OS/c1-14(2)16(4)19-11-17(10-9-15(19)3)22(24)23-12-18-13-25-20-7-5-6-8-21(20)26-18;1-2-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17/h5-11,18H,12-13H2,1-4H3,(H,23,24);3-10H,2H2,1H3,(H,16,17)
InChIKeyQDRYWCJLXSTMSA-UHFFFAOYSA-N
MW593.79 g/mol
LogP8.36
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid (PubChem CID 144948738) has the molecular formula C37H39NO4S and a molecular weight of 593.79 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid
PubChem CID144948738
Molecular FormulaC37H39NO4S
Molecular Weight593.79 g/mol
Exact Mass593.26
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid
SMILESCC(C)=C(C)c1cc(C(=O)NCC2COc3ccccc3O2)ccc1C.CCc1ccc(-c2ccccc2C(=O)S)cc1
InChIInChI=1S/C22H25NO3.C15H14OS/c1-14(2)16(4)19-11-17(10-9-15(19)3)22(24)23-12-18-13-25-20-7-5-6-8-21(20)26-18;1-2-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17/h5-11,18H,12-13H2,1-4H3,(H,23,24);3-10H,2H2,1H3,(H,16,17)
InChIKeyQDRYWCJLXSTMSA-UHFFFAOYSA-N
XLogP8.36
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid with MolForge

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Related Compounds

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Aimp2-DX2-IN-1
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CID 132183841
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)benzamide
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N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(3-methyl-1-oxoisoquinolin-2(1H)-yl)acetamide
CID 3245538
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 5085787
N-[2-(2-methoxyphenoxy)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9113562
N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-2-(naphthalen-2-yl)acetamide
CID 42908424
[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685793
2-[2-[2-(2-Methoxyphenoxy)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
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CID 44279541
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid (CID 144948738) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid is CC(C)=C(C)c1cc(C(=O)NCC2COc3ccccc3O2)ccc1C.CCc1ccc(-c2ccccc2C(=O)S)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid?
The InChIKey is QDRYWCJLXSTMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C15H14OS/c1-14(2)16(4)19-11-17(10-9-15(19)3)22(24)23-12-18-13-25-20-7-5-6-8-21(20)26-18;1-2-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17/h5-11,18H,12-13H2,1-4H3,(H,23,24);3-10H,2H2,1H3,(H,16,17).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid has a molecular weight of 593.79 g/mol, XLogP of 8.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid is sourced from PubChem (CID 144948738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).