3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide

C21H14ClN3O2S — CID 76859164

IUPAC3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccccc2Cl)s1)Nn1cnc2ccccc2c1=O
InChIInChI=1S/C21H14ClN3O2S/c22-17-7-3-1-5-15(17)19-11-9-14(28-19)10-12-20(26)24-25-13-23-18-8-4-2-6-16(18)21(25)27/h1-13H,(H,24,26)
InChIKeyPWOCFCBHASDPMB-UHFFFAOYSA-N
MW407.88 g/mol
LogP4.56
Rot. Bonds4

About 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide

3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide (PubChem CID 76859164) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide
PubChem CID76859164
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccccc2Cl)s1)Nn1cnc2ccccc2c1=O
InChIInChI=1S/C21H14ClN3O2S/c22-17-7-3-1-5-15(17)19-11-9-14(28-19)10-12-20(26)24-25-13-23-18-8-4-2-6-16(18)21(25)27/h1-13H,(H,24,26)
InChIKeyPWOCFCBHASDPMB-UHFFFAOYSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
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 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
The IUPAC name of 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide (CID 76859164) is 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide is O=C(C=Cc1ccc(-c2ccccc2Cl)s1)Nn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
The InChIKey is PWOCFCBHASDPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c22-17-7-3-1-5-15(17)19-11-9-14(28-19)10-12-20(26)24-25-13-23-18-8-4-2-6-16(18)21(25)27/h1-13H,(H,24,26).
What are the key properties of 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide has a molecular weight of 407.88 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)thiophen-2-yl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide is sourced from PubChem (CID 76859164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).