(E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

C21H14ClFN4OS — CID 155540065

IUPAC(E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2s1
InChIInChI=1S/C21H14ClFN4OS/c22-15-7-4-8-16(19(15)23)26-20-14-11-18(29-21(14)25-12-24-20)27-17(28)10-9-13-5-2-1-3-6-13/h1-12H,(H,27,28)(H,24,25,26)/b10-9+
InChIKeyYEWSMXDKUDRIOL-MDZDMXLPSA-N
MW424.89 g/mol
LogP5.88
Rot. Bonds5

About (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

(E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (PubChem CID 155540065) has the molecular formula C21H14ClFN4OS and a molecular weight of 424.89 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
PubChem CID155540065
Molecular FormulaC21H14ClFN4OS
Molecular Weight424.89 g/mol
Exact Mass424.06
IUPAC Name(E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2s1
InChIInChI=1S/C21H14ClFN4OS/c22-15-7-4-8-16(19(15)23)26-20-14-11-18(29-21(14)25-12-24-20)27-17(28)10-9-13-5-2-1-3-6-13/h1-12H,(H,27,28)(H,24,25,26)/b10-9+
InChIKeyYEWSMXDKUDRIOL-MDZDMXLPSA-N
XLogP5.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 55.88
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)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (CID 155540065) is (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2s1.
What is the InChIKey of (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The InChIKey is YEWSMXDKUDRIOL-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H14ClFN4OS/c22-15-7-4-8-16(19(15)23)26-20-14-11-18(29-21(14)25-12-24-20)27-17(28)10-9-13-5-2-1-3-6-13/h1-12H,(H,27,28)(H,24,25,26)/b10-9+.
What are the key properties of (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
(E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide has a molecular weight of 424.89 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 155540065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).