[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C22H19ClFNO4S — CID 55524949

IUPAC[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)C2CC2)cc1
InChIInChI=1S/C22H19ClFNO4S/c1-28-15-7-4-13(5-8-15)20(12-2-3-12)25-18(26)11-29-22(27)21-19(23)16-9-6-14(24)10-17(16)30-21/h4-10,12,20H,2-3,11H2,1H3,(H,25,26)
InChIKeyWOVWGOFOZXXFAB-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.13
Rot. Bonds7

About [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 55524949) has the molecular formula C22H19ClFNO4S and a molecular weight of 447.92 g/mol. Its IUPAC name is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID55524949
Molecular FormulaC22H19ClFNO4S
Molecular Weight447.92 g/mol
Exact Mass447.07
IUPAC Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)C2CC2)cc1
InChIInChI=1S/C22H19ClFNO4S/c1-28-15-7-4-13(5-8-15)20(12-2-3-12)25-18(26)11-29-22(27)21-19(23)16-9-6-14(24)10-17(16)30-21/h4-10,12,20H,2-3,11H2,1H3,(H,25,26)
InChIKeyWOVWGOFOZXXFAB-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 55524949) is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is COc1ccc(C(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)C2CC2)cc1.
What is the InChIKey of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is WOVWGOFOZXXFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4S/c1-28-15-7-4-13(5-8-15)20(12-2-3-12)25-18(26)11-29-22(27)21-19(23)16-9-6-14(24)10-17(16)30-21/h4-10,12,20H,2-3,11H2,1H3,(H,25,26).
What are the key properties of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55524949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).