4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C17H18FNO3S — CID 111661572

IUPAC4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N[C@@H]2C=C[C@H](CO)C2)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO3S/c1-22-9-12-15-13(18)3-2-4-14(15)23-16(12)17(21)19-11-6-5-10(7-11)8-20/h2-6,10-11,20H,7-9H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyLONMNVXEZKSYGF-WDEREUQCSA-N
MW335.40 g/mol
LogP2.85
Rot. Bonds5

About 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 111661572) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID111661572
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N[C@@H]2C=C[C@H](CO)C2)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO3S/c1-22-9-12-15-13(18)3-2-4-14(15)23-16(12)17(21)19-11-6-5-10(7-11)8-20/h2-6,10-11,20H,7-9H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyLONMNVXEZKSYGF-WDEREUQCSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119601294
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
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
N-(1,3-dihydroisoindol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71907653
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 111661572) is 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)N[C@@H]2C=C[C@H](CO)C2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LONMNVXEZKSYGF-WDEREUQCSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-22-9-12-15-13(18)3-2-4-14(15)23-16(12)17(21)19-11-6-5-10(7-11)8-20/h2-6,10-11,20H,7-9H2,1H3,(H,19,21)/t10-,11+/m0/s1.
What are the key properties of 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 111661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).