methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate

C17H17NO2S — CID 115935930

IUPACmethyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1Sc1ccc2c(c1)CCC2
InChIInChI=1S/C17H17NO2S/c1-20-17(19)14-6-3-7-15(18)16(14)21-13-9-8-11-4-2-5-12(11)10-13/h3,6-10H,2,4-5,18H2,1H3
InChIKeyZVDPQRNPANZVNO-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.70
Rot. Bonds3

About methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate

methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate (PubChem CID 115935930) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
PubChem CID115935930
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Namemethyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1Sc1ccc2c(c1)CCC2
InChIInChI=1S/C17H17NO2S/c1-20-17(19)14-6-3-7-15(18)16(14)21-13-9-8-11-4-2-5-12(11)10-13/h3,6-10H,2,4-5,18H2,1H3
InChIKeyZVDPQRNPANZVNO-UHFFFAOYSA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
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methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
CID 115544378
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
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methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
CID 112580220
methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
CID 115935922
methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
CID 112580023
3-amino-2-(4-methoxyphenyl)sulfanylbenzamide
CID 112580007
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115936010
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]ethanone
CID 43330702

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate?
The IUPAC name of methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate (CID 115935930) is methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate is COC(=O)c1cccc(N)c1Sc1ccc2c(c1)CCC2.
What is the InChIKey of methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate?
The InChIKey is ZVDPQRNPANZVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-20-17(19)14-6-3-7-15(18)16(14)21-13-9-8-11-4-2-5-12(11)10-13/h3,6-10H,2,4-5,18H2,1H3.
What are the key properties of methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate?
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate has a molecular weight of 299.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate is sourced from PubChem (CID 115935930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).