3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea

C20H25ClN4O3S — CID 47033886

About 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea

3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 47033886) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea
• PubChem CID: 47033886
• Molecular Formula: C20H25ClN4O3S
• Molecular Weight: 436.97 g/mol
• Exact Mass: 436.13
• IUPAC Name: 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea
• SMILES: CCN(CC)CCN(Cc1cccs1)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
• InChI: InChI=1S/C20H25ClN4O3S/c1-3-24(4-2)7-8-25(12-14-6-5-9-29-14)20(27)23-16-11-18-17(10-15(16)21)22-19(26)13-28-18/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: IEERVJUFQKMFIX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.97
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea?

The IUPAC name of 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea (CID 47033886) is 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea.

What is the SMILES notation for 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea?

The canonical SMILES for 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea is CCN(CC)CCN(Cc1cccs1)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.

What is the InChIKey of 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea?

The InChIKey is IEERVJUFQKMFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-3-24(4-2)7-8-25(12-14-6-5-9-29-14)20(27)23-16-11-18-17(10-15(16)21)22-19(26)13-28-18/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,26)(H,23,27).

What are the key properties of 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea?

3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 436.97 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[2-(diethylamino)ethyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 47033886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).