2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid

C12H12ClNO3S — CID 77048570

IUPAC2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C=Cc2ccc(Cl)s2)C1
InChIInChI=1S/C12H12ClNO3S/c13-10-3-1-9(18-10)2-4-11(15)14-6-8(7-14)5-12(16)17/h1-4,8H,5-7H2,(H,16,17)
InChIKeyICMYYPCFBZYGDQ-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.35
Rot. Bonds4

About 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid

2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid (PubChem CID 77048570) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
PubChem CID77048570
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C=Cc2ccc(Cl)s2)C1
InChIInChI=1S/C12H12ClNO3S/c13-10-3-1-9(18-10)2-4-11(15)14-6-8(7-14)5-12(16)17/h1-4,8H,5-7H2,(H,16,17)
InChIKeyICMYYPCFBZYGDQ-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.35
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

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
(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
CID 102934202
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 24612704
(E)-3-(5-chlorothiophen-2-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80707222
2-(1-but-2-enoylazetidin-3-yl)acetic acid
CID 77048671
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 24608160
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid
CID 60827113
2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 79266481
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 115775121

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid (CID 77048570) is 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)C=Cc2ccc(Cl)s2)C1.
What is the InChIKey of 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid?
The InChIKey is ICMYYPCFBZYGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-10-3-1-9(18-10)2-4-11(15)14-6-8(7-14)5-12(16)17/h1-4,8H,5-7H2,(H,16,17).
What are the key properties of 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid?
2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid has a molecular weight of 285.75 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 77048570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).