(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

C22H16ClN3OS2 — CID 56586253

IUPAC(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2Cl)s1)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C22H16ClN3OS2/c23-18-4-2-1-3-17(18)20-7-5-16(29-20)6-8-21(27)25-13-22-26-19(14-28-22)15-9-11-24-12-10-15/h1-12,14H,13H2,(H,25,27)/b8-6+
InChIKeyMFCNYTFPWQHACC-SOFGYWHQSA-N
MW437.98 g/mol
LogP5.92
Rot. Bonds6

About (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide

(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (PubChem CID 56586253) has the molecular formula C22H16ClN3OS2 and a molecular weight of 437.98 g/mol. Its IUPAC name is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
PubChem CID56586253
Molecular FormulaC22H16ClN3OS2
Molecular Weight437.98 g/mol
Exact Mass437.04
IUPAC Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2Cl)s1)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C22H16ClN3OS2/c23-18-4-2-1-3-17(18)20-7-5-16(29-20)6-8-21(27)25-13-22-26-19(14-28-22)15-9-11-24-12-10-15/h1-12,14H,13H2,(H,25,27)/b8-6+
InChIKeyMFCNYTFPWQHACC-SOFGYWHQSA-N
XLogP5.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.98
LogP ≤ 55.92
H-Bond Donors ≤ 51
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)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (CID 56586253) is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2Cl)s1)NCc1nc(-c2ccncc2)cs1.
What is the InChIKey of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The InChIKey is MFCNYTFPWQHACC-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H16ClN3OS2/c23-18-4-2-1-3-17(18)20-7-5-16(29-20)6-8-21(27)25-13-22-26-19(14-28-22)15-9-11-24-12-10-15/h1-12,14H,13H2,(H,25,27)/b8-6+.
What are the key properties of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide has a molecular weight of 437.98 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 56586253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).