[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C21H22FNO4S — CID 9200712

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H22FNO4S/c1-26-19-11-16(28-2)9-10-17(19)21(25)27-13-20(24)23(15-7-8-15)12-14-5-3-4-6-18(14)22/h3-6,9-11,15H,7-8,12-13H2,1-2H3
InChIKeySMMCUAIFFULKKI-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.90
Rot. Bonds8

About [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9200712) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9200712
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H22FNO4S/c1-26-19-11-16(28-2)9-10-17(19)21(25)27-13-20(24)23(15-7-8-15)12-14-5-3-4-6-18(14)22/h3-6,9-11,15H,7-8,12-13H2,1-2H3
InChIKeySMMCUAIFFULKKI-UHFFFAOYSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 9200712) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is SMMCUAIFFULKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-26-19-11-16(28-2)9-10-17(19)21(25)27-13-20(24)23(15-7-8-15)12-14-5-3-4-6-18(14)22/h3-6,9-11,15H,7-8,12-13H2,1-2H3.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9200712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).