(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone

C14H11ClFNO2S — CID 72912555

IUPAC(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CC=CC1CO
InChIInChI=1S/C14H11ClFNO2S/c15-12-11-9(16)4-1-5-10(11)20-13(12)14(19)17-6-2-3-8(17)7-18/h1-5,8,18H,6-7H2
InChIKeyHOLZIDDDNVMNLI-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.07
Rot. Bonds2

About (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone

(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 72912555) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.77 g/mol. Its IUPAC name is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone
PubChem CID72912555
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.77 g/mol
Exact Mass311.02
IUPAC Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CC=CC1CO
InChIInChI=1S/C14H11ClFNO2S/c15-12-11-9(16)4-1-5-10(11)20-13(12)14(19)17-6-2-3-8(17)7-18/h1-5,8,18H,6-7H2
InChIKeyHOLZIDDDNVMNLI-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70756385
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(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 133131562
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CID 102785785
3-chloro-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
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(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79512170
3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide
CID 1246057
3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 25236737
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 79515305
3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 97150380
3-chloro-4-fluoro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-benzothiophene-2-carboxamide;hydrochloride
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N-(3-acetamidophenyl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone (CID 72912555) is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone is O=C(c1sc2cccc(F)c2c1Cl)N1CC=CC1CO.
What is the InChIKey of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone?
The InChIKey is HOLZIDDDNVMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c15-12-11-9(16)4-1-5-10(11)20-13(12)14(19)17-6-2-3-8(17)7-18/h1-5,8,18H,6-7H2.
What are the key properties of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone?
(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 311.77 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 72912555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).