methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate

C20H21NO3S — CID 35250339

IUPACmethyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc3c(c2)CCC3)c(C)c1
InChIInChI=1S/C20H21NO3S/c1-13-10-16(20(23)24-2)7-9-18(13)21-19(22)12-25-17-8-6-14-4-3-5-15(14)11-17/h6-11H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyLMOROEGWXRPSAL-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.00
Rot. Bonds5

About methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate

methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate (PubChem CID 35250339) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
PubChem CID35250339
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namemethyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc3c(c2)CCC3)c(C)c1
InChIInChI=1S/C20H21NO3S/c1-13-10-16(20(23)24-2)7-9-18(13)21-19(22)12-25-17-8-6-14-4-3-5-15(14)11-17/h6-11H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyLMOROEGWXRPSAL-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 29371198
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 8800367
methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate
CID 36934480
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-N-methylbenzamide
CID 51192768
N-[3-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55720223
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-phenylacetamide
CID 26644664
methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
CID 9495176
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate (CID 35250339) is methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CSc2ccc3c(c2)CCC3)c(C)c1.
What is the InChIKey of methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate?
The InChIKey is LMOROEGWXRPSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13-10-16(20(23)24-2)7-9-18(13)21-19(22)12-25-17-8-6-14-4-3-5-15(14)11-17/h6-11H,3-5,12H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate?
methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate has a molecular weight of 355.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 35250339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).