6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one

C20H13Cl2N3O4S2 — CID 157463577

IUPAC6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one
SMILESO=C(Cc1ccc(-n2cnc3ccc(Cl)cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H13Cl2N3O4S2/c21-13-2-3-16-15(8-13)20(27)25(11-24-16)18-5-1-12(9-23-18)7-14(26)10-31(28,29)19-6-4-17(22)30-19/h1-6,8-9,11H,7,10H2
InChIKeyJALQUAGHZBPZOG-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.73
Rot. Bonds6

About 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one

6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one (PubChem CID 157463577) has the molecular formula C20H13Cl2N3O4S2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one
PubChem CID157463577
Molecular FormulaC20H13Cl2N3O4S2
Molecular Weight494.38 g/mol
Exact Mass492.97
IUPAC Name6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one
SMILESO=C(Cc1ccc(-n2cnc3ccc(Cl)cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H13Cl2N3O4S2/c21-13-2-3-16-15(8-13)20(27)25(11-24-16)18-5-1-12(9-23-18)7-14(26)10-31(28,29)19-6-4-17(22)30-19/h1-6,8-9,11H,7,10H2
InChIKeyJALQUAGHZBPZOG-UHFFFAOYSA-N
XLogP3.73
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one (CID 157463577) is 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one is O=C(Cc1ccc(-n2cnc3ccc(Cl)cc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one?
The InChIKey is JALQUAGHZBPZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4S2/c21-13-2-3-16-15(8-13)20(27)25(11-24-16)18-5-1-12(9-23-18)7-14(26)10-31(28,29)19-6-4-17(22)30-19/h1-6,8-9,11H,7,10H2.
What are the key properties of 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one?
6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one has a molecular weight of 494.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one is sourced from PubChem (CID 157463577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).