6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one

C18H20ClN2O4PS — CID 139749545

IUPAC6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one
SMILESCCOP(=O)(Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2C)s1)OCC
InChIInChI=1S/C18H20ClN2O4PS/c1-4-24-26(23,25-5-2)11-13-7-9-16(27-13)17-20-15-8-6-12(19)10-14(15)18(22)21(17)3/h6-10H,4-5,11H2,1-3H3
InChIKeyCUISQUYOOIEIQT-UHFFFAOYSA-N
MW426.86 g/mol
LogP5.08
Rot. Bonds7

About 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one

6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one (PubChem CID 139749545) has the molecular formula C18H20ClN2O4PS and a molecular weight of 426.86 g/mol. Its IUPAC name is 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one
PubChem CID139749545
Molecular FormulaC18H20ClN2O4PS
Molecular Weight426.86 g/mol
Exact Mass426.06
IUPAC Name6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one
SMILESCCOP(=O)(Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2C)s1)OCC
InChIInChI=1S/C18H20ClN2O4PS/c1-4-24-26(23,25-5-2)11-13-7-9-16(27-13)17-20-15-8-6-12(19)10-14(15)18(22)21(17)3/h6-10H,4-5,11H2,1-3H3
InChIKeyCUISQUYOOIEIQT-UHFFFAOYSA-N
XLogP5.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.86
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one (CID 139749545) is 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one is CCOP(=O)(Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2C)s1)OCC.
What is the InChIKey of 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one?
The InChIKey is CUISQUYOOIEIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN2O4PS/c1-4-24-26(23,25-5-2)11-13-7-9-16(27-13)17-20-15-8-6-12(19)10-14(15)18(22)21(17)3/h6-10H,4-5,11H2,1-3H3.
What are the key properties of 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one?
6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one has a molecular weight of 426.86 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(diethoxyphosphorylmethyl)thiophen-2-yl]-3-methylquinazolin-4-one is sourced from PubChem (CID 139749545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).