methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate

C16H20FNO3S — CID 111488335

IUPACmethyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CN(C)CCC(C)O
InChIInChI=1S/C16H20FNO3S/c1-10(19)7-8-18(2)9-11-14-12(17)5-4-6-13(14)22-15(11)16(20)21-3/h4-6,10,19H,7-9H2,1-3H3
InChIKeyUXCCEAPMPLKKGL-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate

methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 111488335) has the molecular formula C16H20FNO3S and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate
PubChem CID111488335
Molecular FormulaC16H20FNO3S
Molecular Weight325.41 g/mol
Exact Mass325.11
IUPAC Namemethyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CN(C)CCC(C)O
InChIInChI=1S/C16H20FNO3S/c1-10(19)7-8-18(2)9-11-14-12(17)5-4-6-13(14)22-15(11)16(20)21-3/h4-6,10,19H,7-9H2,1-3H3
InChIKeyUXCCEAPMPLKKGL-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 56783089
Methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate
CID 56783090
3-(1-Acetyl-piperidin-4-yl)-6-fluoro-benzo[b]thiophene-2-carboxylic acid methyl ester
CID 10314889
Ethyl 7-fluoro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
CID 15158027
3-(1-Benzyl-piperidin-4-yl)-6-trifluoromethyl-benzo[b]thiophene-2-carboxylic acid methyl ester
CID 58817541
Ethyl 5-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate
CID 89474456
5-[[4-[(4-Fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 89474457
Methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 142164223
6-[[Benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 142782314
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736070
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736072
N-benzyl-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 8084853

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate (CID 111488335) is methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1CN(C)CCC(C)O.
What is the InChIKey of methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is UXCCEAPMPLKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-10(19)7-8-18(2)9-11-14-12(17)5-4-6-13(14)22-15(11)16(20)21-3/h4-6,10,19H,7-9H2,1-3H3.
What are the key properties of methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 111488335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).