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

C25H27N7O6S2 — CID 71072424

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

1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 71072424) has the molecular formula C25H27N7O6S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
• PubChem CID: 71072424
• Molecular Formula: C25H27N7O6S2
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.15
• IUPAC Name: 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCN5CCOCC5)ccc4c3=O)nc2)s1
• InChI: InChI=1S/C25H27N7O6S2/c1-16-2-7-22(39-16)40(36,37)30-24(34)28-18-4-6-21(27-15-18)32-23(33)19-5-3-17(14-20(19)29-25(32)35)26-8-9-31-10-12-38-13-11-31/h2-7,14-15,26H,8-13H2,1H3,(H,29,35)(H2,28,30,34)
• InChIKey: TUJMBKODLDSYNL-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea (CID 71072424) is 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea.

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

The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCN5CCOCC5)ccc4c3=O)nc2)s1.

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

The InChIKey is TUJMBKODLDSYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O6S2/c1-16-2-7-22(39-16)40(36,37)30-24(34)28-18-4-6-21(27-15-18)32-23(33)19-5-3-17(14-20(19)29-25(32)35)26-8-9-31-10-12-38-13-11-31/h2-7,14-15,26H,8-13H2,1H3,(H,29,35)(H2,28,30,34).

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

1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 585.67 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 71072424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).