3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one

C14H18ClNO2S — CID 76943965

IUPAC3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)s1)N1CCCC1CCCO
InChIInChI=1S/C14H18ClNO2S/c15-13-7-5-12(19-13)6-8-14(18)16-9-1-3-11(16)4-2-10-17/h5-8,11,17H,1-4,9-10H2
InChIKeyROVGOHVCOYFNJS-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.18
Rot. Bonds5

About 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 76943965) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID76943965
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)s1)N1CCCC1CCCO
InChIInChI=1S/C14H18ClNO2S/c15-13-7-5-12(19-13)6-8-14(18)16-9-1-3-11(16)4-2-10-17/h5-8,11,17H,1-4,9-10H2
InChIKeyROVGOHVCOYFNJS-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dichlorophenyl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76944035
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 133170997
3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943987
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 76944034
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76943941
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
1-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167912648
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 126795116
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029068

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 76943965) is 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)s1)N1CCCC1CCCO.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ROVGOHVCOYFNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-13-7-5-12(19-13)6-8-14(18)16-9-1-3-11(16)4-2-10-17/h5-8,11,17H,1-4,9-10H2.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 299.82 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76943965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).