2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate

C18H17ClNO5S- — CID 9322415

IUPAC2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)CSCc2ccccc2Cl)c(C(=O)[O-])cc1OC
InChIInChI=1S/C18H18ClNO5S/c1-24-15-7-12(18(22)23)14(8-16(15)25-2)20-17(21)10-26-9-11-5-3-4-6-13(11)19/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyJCXBUOMYJKBJIQ-UHFFFAOYSA-M
MW394.86 g/mol
LogP2.59
Rot. Bonds8

About 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate

2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate (PubChem CID 9322415) has the molecular formula C18H17ClNO5S- and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate
PubChem CID9322415
Molecular FormulaC18H17ClNO5S-
Molecular Weight394.86 g/mol
Exact Mass394.05
IUPAC Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)CSCc2ccccc2Cl)c(C(=O)[O-])cc1OC
InChIInChI=1S/C18H18ClNO5S/c1-24-15-7-12(18(22)23)14(8-16(15)25-2)20-17(21)10-26-9-11-5-3-4-6-13(11)19/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyJCXBUOMYJKBJIQ-UHFFFAOYSA-M
XLogP2.59
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 9162762
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2897632
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)acetamide
CID 879766
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 958766
N-(3-chloro-2-methylphenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9403978
N-(4-amino-2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 103288420
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
N-[4-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methoxyacetamide
CID 38328922
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
2-(butanoylamino)-4,5-dimethoxybenzoate
CID 7165151
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874
1-(3-chloro-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]ethanone
CID 103289013

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate (CID 9322415) is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate is COc1cc(NC(=O)CSCc2ccccc2Cl)c(C(=O)[O-])cc1OC.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is JCXBUOMYJKBJIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClNO5S/c1-24-15-7-12(18(22)23)14(8-16(15)25-2)20-17(21)10-26-9-11-5-3-4-6-13(11)19/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate?
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 394.86 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 9322415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).