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

C21H14ClFN4OS — CID 155512812

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2s1
InChIInChI=1S/C21H14ClFN4OS/c22-15-10-14(7-8-16(15)23)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)9-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b9-6+
InChIKeyQYSPUHCWSARYAQ-RMKNXTFCSA-N
MW424.89 g/mol
LogP5.88
Rot. Bonds5

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

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (PubChem CID 155512812) has the molecular formula C21H14ClFN4OS and a molecular weight of 424.89 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
PubChem CID155512812
Molecular FormulaC21H14ClFN4OS
Molecular Weight424.89 g/mol
Exact Mass424.06
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2s1
InChIInChI=1S/C21H14ClFN4OS/c22-15-10-14(7-8-16(15)23)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)9-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b9-6+
InChIKeyQYSPUHCWSARYAQ-RMKNXTFCSA-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-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (CID 155512812) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2s1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The InChIKey is QYSPUHCWSARYAQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H14ClFN4OS/c22-15-10-14(7-8-16(15)23)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)9-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b9-6+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-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-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 155512812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).