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

C22H19ClFNO4S — CID 46829007

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)C2CC2)cc1
InChIInChI=1S/C22H19ClFNO4S/c1-28-16-7-2-13(3-8-16)11-25(15-5-6-15)19(26)12-29-22(27)21-20(23)17-9-4-14(24)10-18(17)30-21/h2-4,7-10,15H,5-6,11-12H2,1H3
InChIKeyITTZYHSLILOSSS-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.05
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 46829007) 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 CID46829007
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(CN(C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)C2CC2)cc1
InChIInChI=1S/C22H19ClFNO4S/c1-28-16-7-2-13(3-8-16)11-25(15-5-6-15)19(26)12-29-22(27)21-20(23)17-9-4-14(24)10-18(17)30-21/h2-4,7-10,15H,5-6,11-12H2,1H3
InChIKeyITTZYHSLILOSSS-UHFFFAOYSA-N
XLogP5.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.05
H-Bond Donors ≤ 50
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 46829007) 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(CN(C(=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 ITTZYHSLILOSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4S/c1-28-16-7-2-13(3-8-16)11-25(15-5-6-15)19(26)12-29-22(27)21-20(23)17-9-4-14(24)10-18(17)30-21/h2-4,7-10,15H,5-6,11-12H2,1H3.
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 5.05, 7 rotatable bonds, 0 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 46829007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).