(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide

C14H14ClNO2S — CID 78823169

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
SMILESCC(O)CNC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C14H14ClNO2S/c1-9(17)8-16-13(18)7-6-12-14(15)10-4-2-3-5-11(10)19-12/h2-7,9,17H,8H2,1H3,(H,16,18)/b7-6+
InChIKeyGQWGMGAEXLTPNI-VOTSOKGWSA-N
MW295.79 g/mol
LogP3.06
Rot. Bonds4

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide (PubChem CID 78823169) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
PubChem CID78823169
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
SMILESCC(O)CNC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C14H14ClNO2S/c1-9(17)8-16-13(18)7-6-12-14(15)10-4-2-3-5-11(10)19-12/h2-7,9,17H,8H2,1H3,(H,16,18)/b7-6+
InChIKeyGQWGMGAEXLTPNI-VOTSOKGWSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide (CID 78823169) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide is CC(O)CNC(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide?
The InChIKey is GQWGMGAEXLTPNI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9(17)8-16-13(18)7-6-12-14(15)10-4-2-3-5-11(10)19-12/h2-7,9,17H,8H2,1H3,(H,16,18)/b7-6+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide has a molecular weight of 295.79 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 78823169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).