4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid

C19H23NO3S2 — CID 53322546

IUPAC4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid
SMILESCc1ccc(C(=CCCN2CCOC(C(=O)O)C2)c2ccc(C)s2)s1
InChIInChI=1S/C19H23NO3S2/c1-13-5-7-17(24-13)15(18-8-6-14(2)25-18)4-3-9-20-10-11-23-16(12-20)19(21)22/h4-8,16H,3,9-12H2,1-2H3,(H,21,22)
InChIKeyMSZZEOFFGWPPTF-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.03
Rot. Bonds6

About 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid

4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid (PubChem CID 53322546) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid
PubChem CID53322546
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid
SMILESCc1ccc(C(=CCCN2CCOC(C(=O)O)C2)c2ccc(C)s2)s1
InChIInChI=1S/C19H23NO3S2/c1-13-5-7-17(24-13)15(18-8-6-14(2)25-18)4-3-9-20-10-11-23-16(12-20)19(21)22/h4-8,16H,3,9-12H2,1-2H3,(H,21,22)
InChIKeyMSZZEOFFGWPPTF-UHFFFAOYSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid (CID 53322546) is 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid is Cc1ccc(C(=CCCN2CCOC(C(=O)O)C2)c2ccc(C)s2)s1.
What is the InChIKey of 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid?
The InChIKey is MSZZEOFFGWPPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-13-5-7-17(24-13)15(18-8-6-14(2)25-18)4-3-9-20-10-11-23-16(12-20)19(21)22/h4-8,16H,3,9-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid?
4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid has a molecular weight of 377.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(5-methylthiophen-2-yl)but-3-enyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 53322546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).