3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one

C27H28ClN5O4S2 — CID 158278954

About 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one (PubChem CID 158278954) has the molecular formula C27H28ClN5O4S2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one
• PubChem CID: 158278954
• Molecular Formula: C27H28ClN5O4S2
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.13
• IUPAC Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one
• SMILES: O=C(Cc1ccc(-n2cnc3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H28ClN5O4S2/c28-24-7-9-26(38-24)39(36,37)17-21(34)14-19-4-8-25(30-16-19)33-18-31-23-15-20(5-6-22(23)27(33)35)29-10-13-32-11-2-1-3-12-32/h4-9,15-16,18,29H,1-3,10-14,17H2
• InChIKey: IWGGIBVSZTVIRF-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one?

The IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one (CID 158278954) is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one.

What is the SMILES notation for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one?

The canonical SMILES for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one is O=C(Cc1ccc(-n2cnc3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one?

The InChIKey is IWGGIBVSZTVIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S2/c28-24-7-9-26(38-24)39(36,37)17-21(34)14-19-4-8-25(30-16-19)33-18-31-23-15-20(5-6-22(23)27(33)35)29-10-13-32-11-2-1-3-12-32/h4-9,15-16,18,29H,1-3,10-14,17H2.

What are the key properties of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one?

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one has a molecular weight of 586.14 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one is sourced from PubChem (CID 158278954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).