3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione

C27H28ClN5O6S2 — CID 159397732

About 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione (PubChem CID 159397732) has the molecular formula C27H28ClN5O6S2 and a molecular weight of 618.14 g/mol. Its IUPAC name is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione
• PubChem CID: 159397732
• Molecular Formula: C27H28ClN5O6S2
• Molecular Weight: 618.14 g/mol
• Exact Mass: 617.12
• IUPAC Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione
• SMILES: O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H28ClN5O6S2/c28-23-5-7-25(40-23)41(37,38)17-20(34)14-18-2-6-24(30-16-18)33-26(35)21-4-3-19(15-22(21)31-27(33)36)29-8-1-9-32-10-12-39-13-11-32/h2-7,15-16,29H,1,8-14,17H2,(H,31,36)
• InChIKey: OVPQRACVHQBPOM-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.14
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione (CID 159397732) is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCOCC4)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-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione?

The InChIKey is OVPQRACVHQBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O6S2/c28-23-5-7-25(40-23)41(37,38)17-20(34)14-18-2-6-24(30-16-18)33-26(35)21-4-3-19(15-22(21)31-27(33)36)29-8-1-9-32-10-12-39-13-11-32/h2-7,15-16,29H,1,8-14,17H2,(H,31,36).

What are the key properties of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione?

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione has a molecular weight of 618.14 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 159397732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).