(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C32H26N4O2S — CID 2347655

IUPAC(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1cc(C)c(-c2csc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)n2)c(C)c1
InChIInChI=1S/C32H26N4O2S/c1-20-15-21(2)30(22(3)16-20)26-19-39-32(33-26)34-29(37)14-13-24-18-36(25-10-5-4-6-11-25)35-31(24)28-17-23-9-7-8-12-27(23)38-28/h4-19H,1-3H3,(H,33,34,37)/b14-13+
InChIKeyCJXDLSXBVWMNNP-BUHFOSPRSA-N
MW530.65 g/mol
LogP7.99
Rot. Bonds6

About (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2347655) has the molecular formula C32H26N4O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID2347655
Molecular FormulaC32H26N4O2S
Molecular Weight530.65 g/mol
Exact Mass530.18
IUPAC Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1cc(C)c(-c2csc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)n2)c(C)c1
InChIInChI=1S/C32H26N4O2S/c1-20-15-21(2)30(22(3)16-20)26-19-39-32(33-26)34-29(37)14-13-24-18-36(25-10-5-4-6-11-25)35-31(24)28-17-23-9-7-8-12-27(23)38-28/h4-19H,1-3H3,(H,33,34,37)/b14-13+
InChIKeyCJXDLSXBVWMNNP-BUHFOSPRSA-N
XLogP7.99
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 2347655) is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1cc(C)c(-c2csc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)n2)c(C)c1.
What is the InChIKey of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is CJXDLSXBVWMNNP-BUHFOSPRSA-N. The full InChI is InChI=1S/C32H26N4O2S/c1-20-15-21(2)30(22(3)16-20)26-19-39-32(33-26)34-29(37)14-13-24-18-36(25-10-5-4-6-11-25)35-31(24)28-17-23-9-7-8-12-27(23)38-28/h4-19H,1-3H3,(H,33,34,37)/b14-13+.
What are the key properties of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 530.65 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2347655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).