methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate

C16H18FNO3S — CID 97061464

IUPACmethyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3S/c1-18(9-12-7-8-22-15(12)16(20)21-2)10-14(19)11-3-5-13(17)6-4-11/h3-8,14,19H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyJBUQMASYCCMBEJ-CQSZACIVSA-N
MW323.39 g/mol
LogP2.84
Rot. Bonds6

About methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate

methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate (PubChem CID 97061464) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate
PubChem CID97061464
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Namemethyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3S/c1-18(9-12-7-8-22-15(12)16(20)21-2)10-14(19)11-3-5-13(17)6-4-11/h3-8,14,19H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyJBUQMASYCCMBEJ-CQSZACIVSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
CID 71855938
methyl 3-[[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate
CID 97054655
3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181
(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
CID 100857627
1-[4-(aminomethyl)phenyl]-2-[(4-fluorophenyl)methyl-methylamino]ethanol
CID 43575790
methyl 3-(4-fluorophenyl)thiophene-2-carboxylate
CID 90686203
methyl 3-[[methyl(1,3-thiazol-2-yl)amino]methyl]thiophene-2-carboxylate
CID 167880953
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol
CID 111101944
tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate
CID 69413728
methyl 3-(pyrrol-1-ylmethyl)thiophene-2-carboxylate
CID 14910424
methyl 3-[(prop-2-enoylamino)methyl]thiophene-2-carboxylate
CID 166414579

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate (CID 97061464) is methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate is COC(=O)c1sccc1CN(C)C[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is JBUQMASYCCMBEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-18(9-12-7-8-22-15(12)16(20)21-2)10-14(19)11-3-5-13(17)6-4-11/h3-8,14,19H,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate?
methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 97061464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).