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

C23H21FNO3S+ — CID 8756219

IUPAC(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH2+][C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C23H20FNO3S/c1-2-27-23(26)22-16(20-17(24)10-6-12-19(20)29-22)14-25-21(18-11-7-13-28-18)15-8-4-3-5-9-15/h3-13,21,25H,2,14H2,1H3/p+1/t21-/m0/s1
InChIKeyULLHQVSYRKBNHE-NRFANRHFSA-O
MW410.49 g/mol
LogP4.66
Rot. Bonds7

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

(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8756219) has the molecular formula C23H21FNO3S+ and a molecular weight of 410.49 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8756219
Molecular FormulaC23H21FNO3S+
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESCCOC(=O)c1sc2cccc(F)c2c1C[NH2+][C@@H](c1ccccc1)c1ccco1
InChIInChI=1S/C23H20FNO3S/c1-2-27-23(26)22-16(20-17(24)10-6-12-19(20)29-22)14-25-21(18-11-7-13-28-18)15-8-4-3-5-9-15/h3-13,21,25H,2,14H2,1H3/p+1/t21-/m0/s1
InChIKeyULLHQVSYRKBNHE-NRFANRHFSA-O
XLogP4.66
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium with MolForge

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Related Compounds

ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755025
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate
CID 7716076
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 18230020
ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 8994322
ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18280566

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8756219) is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium is CCOC(=O)c1sc2cccc(F)c2c1C[NH2+][C@@H](c1ccccc1)c1ccco1.
What is the InChIKey of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is ULLHQVSYRKBNHE-NRFANRHFSA-O. The full InChI is InChI=1S/C23H20FNO3S/c1-2-27-23(26)22-16(20-17(24)10-6-12-19(20)29-22)14-25-21(18-11-7-13-28-18)15-8-4-3-5-9-15/h3-13,21,25H,2,14H2,1H3/p+1/t21-/m0/s1.
What are the key properties of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium?
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 410.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8756219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).