2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid

C17H18FNO4S — CID 119202587

IUPAC2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESCOCc1c(C(=O)N(C2CC2)C(C)C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO4S/c1-9(17(21)22)19(10-6-7-10)16(20)15-11(8-23-2)14-12(18)4-3-5-13(14)24-15/h3-5,9-10H,6-8H2,1-2H3,(H,21,22)
InChIKeyBUZSBJDHEACKOY-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.26
Rot. Bonds6

About 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid

2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid (PubChem CID 119202587) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
PubChem CID119202587
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESCOCc1c(C(=O)N(C2CC2)C(C)C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO4S/c1-9(17(21)22)19(10-6-7-10)16(20)15-11(8-23-2)14-12(18)4-3-5-13(14)24-15/h3-5,9-10H,6-8H2,1-2H3,(H,21,22)
InChIKeyBUZSBJDHEACKOY-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736120
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 31235182
4-fluoro-3-(methoxymethyl)-N-propyl-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119530318
2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252995
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate
CID 55868004
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 134052686
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120658024

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid (CID 119202587) is 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid is COCc1c(C(=O)N(C2CC2)C(C)C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is BUZSBJDHEACKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-9(17(21)22)19(10-6-7-10)16(20)15-11(8-23-2)14-12(18)4-3-5-13(14)24-15/h3-5,9-10H,6-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119202587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).