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

C13H9ClF3NOS — CID 39969554

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)NCC(F)(F)F
InChIInChI=1S/C13H9ClF3NOS/c14-12-8-3-1-2-4-9(8)20-10(12)5-6-11(19)18-7-13(15,16)17/h1-6H,7H2,(H,18,19)/b6-5+
InChIKeyQQDZNFCJXBXQRF-AATRIKPKSA-N
MW319.74 g/mol
LogP4.25
Rot. Bonds3

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

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 39969554) has the molecular formula C13H9ClF3NOS and a molecular weight of 319.74 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID39969554
Molecular FormulaC13H9ClF3NOS
Molecular Weight319.74 g/mol
Exact Mass319.00
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)NCC(F)(F)F
InChIInChI=1S/C13H9ClF3NOS/c14-12-8-3-1-2-4-9(8)20-10(12)5-6-11(19)18-7-13(15,16)17/h1-6H,7H2,(H,18,19)/b6-5+
InChIKeyQQDZNFCJXBXQRF-AATRIKPKSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 39969554) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is O=C(/C=C/c1sc2ccccc2c1Cl)NCC(F)(F)F.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is QQDZNFCJXBXQRF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H9ClF3NOS/c14-12-8-3-1-2-4-9(8)20-10(12)5-6-11(19)18-7-13(15,16)17/h1-6H,7H2,(H,18,19)/b6-5+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 319.74 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 39969554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).