7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one

C24H21ClN4O4S — CID 27278384

About 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one

7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one (PubChem CID 27278384) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one
• PubChem CID: 27278384
• Molecular Formula: C24H21ClN4O4S
• Molecular Weight: 496.98 g/mol
• Exact Mass: 496.10
• IUPAC Name: 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one
• SMILES: O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1c[nH]c(C(=O)N2CCCC2)c1
• InChI: InChI=1S/C24H21ClN4O4S/c25-16-5-6-18-19(11-16)27-24(29(22(18)31)13-17-4-3-9-33-17)34-14-21(30)15-10-20(26-12-15)23(32)28-7-1-2-8-28/h3-6,9-12,26H,1-2,7-8,13-14H2
• InChIKey: WSBRTQSRMIBNIF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 101.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.98
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one?

The IUPAC name of 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one (CID 27278384) is 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one.

What is the SMILES notation for 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one?

The canonical SMILES for 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1c[nH]c(C(=O)N2CCCC2)c1.

What is the InChIKey of 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one?

The InChIKey is WSBRTQSRMIBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c25-16-5-6-18-19(11-16)27-24(29(22(18)31)13-17-4-3-9-33-17)34-14-21(30)15-10-20(26-12-15)23(32)28-7-1-2-8-28/h3-6,9-12,26H,1-2,7-8,13-14H2.

What are the key properties of 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one?

7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one has a molecular weight of 496.98 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-(furan-2-ylmethyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 27278384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).