1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea

C25H26ClN7O6S2 — CID 20799979

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 20799979) has the molecular formula C25H26ClN7O6S2 and a molecular weight of 620.11 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
• PubChem CID: 20799979
• Molecular Formula: C25H26ClN7O6S2
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.11
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H26ClN7O6S2/c26-20-5-7-22(40-20)41(37,38)31-24(35)29-17-3-6-21(28-15-17)33-23(34)18-4-2-16(14-19(18)30-25(33)36)27-8-1-9-32-10-12-39-13-11-32/h2-7,14-15,27H,1,8-13H2,(H,30,36)(H2,29,31,35)
• InChIKey: JSKKHAFZIWNRBV-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
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 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea (CID 20799979) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?

The InChIKey is JSKKHAFZIWNRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O6S2/c26-20-5-7-22(40-20)41(37,38)31-24(35)29-17-3-6-21(28-15-17)33-23(34)18-4-2-16(14-19(18)30-25(33)36)27-8-1-9-32-10-12-39-13-11-32/h2-7,14-15,27H,1,8-13H2,(H,30,36)(H2,29,31,35).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 620.11 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).