methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate

C18H15ClFNO4S — CID 143033553

IUPACmethyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(N(C)C(=O)c2ccccc2C=O)c(F)cc1Cl
InChIInChI=1S/C18H15ClFNO4S/c1-21(18(24)12-6-4-3-5-11(12)9-22)15-8-16(13(19)7-14(15)20)26-10-17(23)25-2/h3-9H,10H2,1-2H3
InChIKeyAHLIZBQDRRREJA-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate

methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate (PubChem CID 143033553) has the molecular formula C18H15ClFNO4S and a molecular weight of 395.84 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate
PubChem CID143033553
Molecular FormulaC18H15ClFNO4S
Molecular Weight395.84 g/mol
Exact Mass395.04
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(N(C)C(=O)c2ccccc2C=O)c(F)cc1Cl
InChIInChI=1S/C18H15ClFNO4S/c1-21(18(24)12-6-4-3-5-11(12)9-22)15-8-16(13(19)7-14(15)20)26-10-17(23)25-2/h3-9H,10H2,1-2H3
InChIKeyAHLIZBQDRRREJA-UHFFFAOYSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
CID 54335805
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 67892655
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 18328325
methyl 2-[(Z)-[[2-(2-fluorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 9293970
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
methyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 63835483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate (CID 143033553) is methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate is COC(=O)CSc1cc(N(C)C(=O)c2ccccc2C=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate?
The InChIKey is AHLIZBQDRRREJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4S/c1-21(18(24)12-6-4-3-5-11(12)9-22)15-8-16(13(19)7-14(15)20)26-10-17(23)25-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate?
methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate has a molecular weight of 395.84 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate is sourced from PubChem (CID 143033553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).