(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one

C17H19NO3S — CID 122396275

IUPAC(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(N(CCO)CCO)c1
InChIInChI=1S/C17H19NO3S/c19-10-8-18(9-11-20)15-4-1-3-14(13-15)17(21)7-6-16-5-2-12-22-16/h1-7,12-13,19-20H,8-11H2/b7-6+
InChIKeyUTFRDFIPIYSSFC-VOTSOKGWSA-N
MW317.41 g/mol
LogP2.44
Rot. Bonds8

About (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 122396275) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID122396275
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(N(CCO)CCO)c1
InChIInChI=1S/C17H19NO3S/c19-10-8-18(9-11-20)15-4-1-3-14(13-15)17(21)7-6-16-5-2-12-22-16/h1-7,12-13,19-20H,8-11H2/b7-6+
InChIKeyUTFRDFIPIYSSFC-VOTSOKGWSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 122396275) is (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1cccc(N(CCO)CCO)c1.
What is the InChIKey of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UTFRDFIPIYSSFC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-10-8-18(9-11-20)15-4-1-3-14(13-15)17(21)7-6-16-5-2-12-22-16/h1-7,12-13,19-20H,8-11H2/b7-6+.
What are the key properties of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 317.41 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 122396275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).