2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide

C19H18ClN3O2S2 — CID 55384383

IUPAC2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCc2cccs2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H18ClN3O2S2/c1-2-9-23-18(25)15-6-5-13(20)11-16(15)22-19(23)27-12-17(24)21-8-7-14-4-3-10-26-14/h2-6,10-11H,1,7-9,12H2,(H,21,24)
InChIKeyIIFOSGLHCCTLDO-UHFFFAOYSA-N
MW419.96 g/mol
LogP3.75
Rot. Bonds8

About 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide

2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 55384383) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID55384383
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCc2cccs2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H18ClN3O2S2/c1-2-9-23-18(25)15-6-5-13(20)11-16(15)22-19(23)27-12-17(24)21-8-7-14-4-3-10-26-14/h2-6,10-11H,1,7-9,12H2,(H,21,24)
InChIKeyIIFOSGLHCCTLDO-UHFFFAOYSA-N
XLogP3.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide (CID 55384383) is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide is C=CCn1c(SCC(=O)NCCc2cccs2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is IIFOSGLHCCTLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-2-9-23-18(25)15-6-5-13(20)11-16(15)22-19(23)27-12-17(24)21-8-7-14-4-3-10-26-14/h2-6,10-11H,1,7-9,12H2,(H,21,24).
What are the key properties of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 419.96 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 55384383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).