2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide

C21H16ClN5O3S — CID 2128128

IUPAC2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H16ClN5O3S/c1-2-10-27-19(29)15-9-8-14(22)11-16(15)23-21(27)31-12-17(28)24-20-26-25-18(30-20)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,24,26,28)
InChIKeyRLNVUASOFAFZIP-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.02
Rot. Bonds7

About 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide

2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide (PubChem CID 2128128) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
PubChem CID2128128
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H16ClN5O3S/c1-2-10-27-19(29)15-9-8-14(22)11-16(15)23-21(27)31-12-17(28)24-20-26-25-18(30-20)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,24,26,28)
InChIKeyRLNVUASOFAFZIP-UHFFFAOYSA-N
XLogP4.02
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide (CID 2128128) is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
The InChIKey is RLNVUASOFAFZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-2-10-27-19(29)15-9-8-14(22)11-16(15)23-21(27)31-12-17(28)24-20-26-25-18(30-20)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,24,26,28).
What are the key properties of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide?
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide has a molecular weight of 453.91 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide is sourced from PubChem (CID 2128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).