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

C28H29ClN4O5S2 — CID 157416669

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

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione (PubChem CID 157416669) has the molecular formula C28H29ClN4O5S2 and a molecular weight of 601.15 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
• PubChem CID: 157416669
• Molecular Formula: C28H29ClN4O5S2
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.13
• IUPAC Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
• SMILES: O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C28H29ClN4O5S2/c29-25-10-11-26(39-25)40(37,38)18-22(34)16-19-4-7-21(8-5-19)33-27(35)23-9-6-20(17-24(23)31-28(33)36)30-12-3-15-32-13-1-2-14-32/h4-11,17,30H,1-3,12-16,18H2,(H,31,36)
• InChIKey: UTVJGVMVVFYFDK-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 121.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione (CID 157416669) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione.

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

The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione?

The InChIKey is UTVJGVMVVFYFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5S2/c29-25-10-11-26(39-25)40(37,38)18-22(34)16-19-4-7-21(8-5-19)33-27(35)23-9-6-20(17-24(23)31-28(33)36)30-12-3-15-32-13-1-2-14-32/h4-11,17,30H,1-3,12-16,18H2,(H,31,36).

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

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione has a molecular weight of 601.15 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 157416669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).