(4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C22H17N3O2S — CID 27924813

IUPAC(4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESNc1nc(COC(=O)/C=C/c2ccc(-c3ccccc3)s2)nc2ccccc12
InChIInChI=1S/C22H17N3O2S/c23-22-17-8-4-5-9-18(17)24-20(25-22)14-27-21(26)13-11-16-10-12-19(28-16)15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,24,25)/b13-11+
InChIKeyZZTUISFDLXDWBU-ACCUITESSA-N
MW387.46 g/mol
LogP4.70
Rot. Bonds5

About (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

(4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 27924813) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID27924813
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name(4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESNc1nc(COC(=O)/C=C/c2ccc(-c3ccccc3)s2)nc2ccccc12
InChIInChI=1S/C22H17N3O2S/c23-22-17-8-4-5-9-18(17)24-20(25-22)14-27-21(26)13-11-16-10-12-19(28-16)15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,24,25)/b13-11+
InChIKeyZZTUISFDLXDWBU-ACCUITESSA-N
XLogP4.70
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.70
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 (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 27924813) is (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is Nc1nc(COC(=O)/C=C/c2ccc(-c3ccccc3)s2)nc2ccccc12.
What is the InChIKey of (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is ZZTUISFDLXDWBU-ACCUITESSA-N. The full InChI is InChI=1S/C22H17N3O2S/c23-22-17-8-4-5-9-18(17)24-20(25-22)14-27-21(26)13-11-16-10-12-19(28-16)15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,24,25)/b13-11+.
What are the key properties of (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
(4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 387.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoquinazolin-2-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 27924813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).