1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate

C21H21NO3S — CID 88628609

IUPAC1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate
SMILESCc1ccc(C(=S)c2cc(CC(=O)OC(C)CN)cc3ccoc23)cc1
InChIInChI=1S/C21H21NO3S/c1-13-3-5-16(6-4-13)21(26)18-10-15(9-17-7-8-24-20(17)18)11-19(23)25-14(2)12-22/h3-10,14H,11-12,22H2,1-2H3
InChIKeyDMEZSTHRUSCLBZ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.94
Rot. Bonds6

About 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate

1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate (PubChem CID 88628609) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate.

Molecular Properties

Compound Name1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate
PubChem CID88628609
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate
SMILESCc1ccc(C(=S)c2cc(CC(=O)OC(C)CN)cc3ccoc23)cc1
InChIInChI=1S/C21H21NO3S/c1-13-3-5-16(6-4-13)21(26)18-10-15(9-17-7-8-24-20(17)18)11-19(23)25-14(2)12-22/h3-10,14H,11-12,22H2,1-2H3
InChIKeyDMEZSTHRUSCLBZ-UHFFFAOYSA-N
XLogP3.94
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]acetic acid
CID 21268723
ethyl 2-[7-(3,5-dimethylphenoxy)-1-benzofuran-5-yl]acetate
CID 58820086
ethyl 2-(7-hydroxy-1-benzofuran-5-yl)acetate
CID 58820000
2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid
CID 54281301
ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate
CID 91324608
methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid
CID 22144942
7-(2-aminopropyl)-N-hydroxy-N-propan-2-yl-1-benzofuran-5-carboxamide
CID 87923070
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
CID 166658049
2-[(5-methyl-1-benzofuran-7-yl)oxy]propanoic acid
CID 58806250
7-ethyl-1-benzofuran-5-carboxylic acid
CID 83817922
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 4024551
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate?
The IUPAC name of 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate (CID 88628609) is 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate.
What is the SMILES notation for 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate?
The canonical SMILES for 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate is Cc1ccc(C(=S)c2cc(CC(=O)OC(C)CN)cc3ccoc23)cc1.
What is the InChIKey of 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate?
The InChIKey is DMEZSTHRUSCLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-13-3-5-16(6-4-13)21(26)18-10-15(9-17-7-8-24-20(17)18)11-19(23)25-14(2)12-22/h3-10,14H,11-12,22H2,1-2H3.
What are the key properties of 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate?
1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-yl 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetate is sourced from PubChem (CID 88628609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).