methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate

C21H21Cl2NO3S — CID 56982721

IUPACmethyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSCC1CCc2ccccc2C1
InChIInChI=1S/C21H21Cl2NO3S/c1-27-21(26)20-17(23)9-16(22)10-18(20)24-19(25)12-28-11-13-6-7-14-4-2-3-5-15(14)8-13/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,24,25)
InChIKeyNFPDGMCGZRCJMF-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.26
Rot. Bonds6

About methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate

methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 56982721) has the molecular formula C21H21Cl2NO3S and a molecular weight of 438.38 g/mol. Its IUPAC name is methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID56982721
Molecular FormulaC21H21Cl2NO3S
Molecular Weight438.38 g/mol
Exact Mass437.06
IUPAC Namemethyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSCC1CCc2ccccc2C1
InChIInChI=1S/C21H21Cl2NO3S/c1-27-21(26)20-17(23)9-16(22)10-18(20)24-19(25)12-28-11-13-6-7-14-4-2-3-5-15(14)8-13/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,24,25)
InChIKeyNFPDGMCGZRCJMF-UHFFFAOYSA-N
XLogP5.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2,4-dichloro-6-[[2-[3-(2-fluorophenyl)propylsulfanyl]acetyl]amino]benzoate
CID 67726333
methyl 2-[[2-(4-aminophenyl)sulfanylacetyl]amino]-4,6-dichlorobenzoate
CID 54154831
methyl 2-[(2-bromoacetyl)amino]-4,6-dichlorobenzoate
CID 22364769
2-(methylsulfanylmethyl)-1,2,3,4-tetrahydronaphthalene
CID 130736237
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate
CID 68817719
2-(azetidin-3-ylmethylsulfanyl)-N-(2,5-dichlorophenyl)acetamide
CID 66289696
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid
CID 157481591
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
CID 2096519
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 84830532
N-(2-methoxyphenyl)-2-(piperidin-3-ylmethylsulfanyl)acetamide
CID 82182065
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate (CID 56982721) is methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)CSCC1CCc2ccccc2C1.
What is the InChIKey of methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is NFPDGMCGZRCJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3S/c1-27-21(26)20-17(23)9-16(22)10-18(20)24-19(25)12-28-11-13-6-7-14-4-2-3-5-15(14)8-13/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,24,25).
What are the key properties of methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate?
methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 438.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-6-[[2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 56982721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).