(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C18H19ClN2O2S — CID 36815969

IUPAC(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C18H19ClN2O2S/c1-12(2)21-18(23)11-20-17(22)10-8-13-7-9-16(24-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,22)(H,21,23)/b10-8+
InChIKeyPEEUMBNQRYIBPP-CSKARUKUSA-N
MW362.88 g/mol
LogP3.72
Rot. Bonds6

About (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 36815969) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID36815969
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C18H19ClN2O2S/c1-12(2)21-18(23)11-20-17(22)10-8-13-7-9-16(24-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,22)(H,21,23)/b10-8+
InChIKeyPEEUMBNQRYIBPP-CSKARUKUSA-N
XLogP3.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.72
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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Related Compounds

propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 56551270
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(cyclopropylmethyl)prop-2-enamide
CID 51112980
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299921
3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 55933444
N-[2-[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]ethyl]-2-methylpropanamide
CID 36801314
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 46564232
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 56586253
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
CID 36804855
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 46550015
3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide
CID 76859164
(E)-N-[(2-chlorophenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427455
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 36815969) is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CC(C)NC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is PEEUMBNQRYIBPP-CSKARUKUSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-12(2)21-18(23)11-20-17(22)10-8-13-7-9-16(24-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,22)(H,21,23)/b10-8+.
What are the key properties of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 362.88 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 36815969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).