2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one

C21H16N2OS — CID 71890865

IUPAC2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one
SMILESC#CCN1C(=O)c2ccccc2NC1c1cc(-c2ccccc2)cs1
InChIInChI=1S/C21H16N2OS/c1-2-12-23-20(22-18-11-7-6-10-17(18)21(23)24)19-13-16(14-25-19)15-8-4-3-5-9-15/h1,3-11,13-14,20,22H,12H2
InChIKeyDRMRVDQJNFGLCH-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.61
Rot. Bonds3

About 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one

2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one (PubChem CID 71890865) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one
PubChem CID71890865
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one
SMILESC#CCN1C(=O)c2ccccc2NC1c1cc(-c2ccccc2)cs1
InChIInChI=1S/C21H16N2OS/c1-2-12-23-20(22-18-11-7-6-10-17(18)21(23)24)19-13-16(14-25-19)15-8-4-3-5-9-15/h1,3-11,13-14,20,22H,12H2
InChIKeyDRMRVDQJNFGLCH-UHFFFAOYSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one (CID 71890865) is 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one is C#CCN1C(=O)c2ccccc2NC1c1cc(-c2ccccc2)cs1.
What is the InChIKey of 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one?
The InChIKey is DRMRVDQJNFGLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-2-12-23-20(22-18-11-7-6-10-17(18)21(23)24)19-13-16(14-25-19)15-8-4-3-5-9-15/h1,3-11,13-14,20,22H,12H2.
What are the key properties of 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one?
2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one has a molecular weight of 344.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylthiophen-2-yl)-3-prop-2-ynyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 71890865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).