(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium

C20H21FNO2S+ — CID 9031941

IUPAC(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH2+][C@@H](C)c1ccccc1
InChIInChI=1S/C20H20FNO2S/c1-3-24-20(23)19-15(18-16(21)10-7-11-17(18)25-19)12-22-13(2)14-8-5-4-6-9-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyRGJKELJCHUYREJ-ZDUSSCGKSA-O
MW358.46 g/mol
LogP4.04
Rot. Bonds6

About (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium

(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 9031941) has the molecular formula C20H21FNO2S+ and a molecular weight of 358.46 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium
PubChem CID9031941
Molecular FormulaC20H21FNO2S+
Molecular Weight358.46 g/mol
Exact Mass358.13
IUPAC Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH2+][C@@H](C)c1ccccc1
InChIInChI=1S/C20H20FNO2S/c1-3-24-20(23)19-15(18-16(21)10-7-11-17(18)25-19)12-22-13(2)14-8-5-4-6-9-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyRGJKELJCHUYREJ-ZDUSSCGKSA-O
XLogP4.04
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium (CID 9031941) is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium is CCOC(=O)c1sc2cccc(F)c2c1C[NH2+][C@@H](C)c1ccccc1.
What is the InChIKey of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is RGJKELJCHUYREJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H20FNO2S/c1-3-24-20(23)19-15(18-16(21)10-7-11-17(18)25-19)12-22-13(2)14-8-5-4-6-9-14/h4-11,13,22H,3,12H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium?
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 358.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 9031941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).