2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid

C19H23NO2S2 — CID 46703627

IUPAC2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1CCC1CC(=O)O)c1sccc1C
InChIInChI=1S/C19H23NO2S2/c1-13-6-10-23-18(13)16(19-14(2)7-11-24-19)4-3-8-20-9-5-15(20)12-17(21)22/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,21,22)
InChIKeyILUNJUIEAQIGBW-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.80
Rot. Bonds7

About 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid

2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid (PubChem CID 46703627) has the molecular formula C19H23NO2S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid
PubChem CID46703627
Molecular FormulaC19H23NO2S2
Molecular Weight361.53 g/mol
Exact Mass361.12
IUPAC Name2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1CCC1CC(=O)O)c1sccc1C
InChIInChI=1S/C19H23NO2S2/c1-13-6-10-23-18(13)16(19-14(2)7-11-24-19)4-3-8-20-9-5-15(20)12-17(21)22/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,21,22)
InChIKeyILUNJUIEAQIGBW-UHFFFAOYSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid (CID 46703627) is 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid is Cc1ccsc1C(=CCCN1CCC1CC(=O)O)c1sccc1C.
What is the InChIKey of 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid?
The InChIKey is ILUNJUIEAQIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S2/c1-13-6-10-23-18(13)16(19-14(2)7-11-24-19)4-3-8-20-9-5-15(20)12-17(21)22/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid?
2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid has a molecular weight of 361.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid is sourced from PubChem (CID 46703627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).