2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C19H21N3O5S2 — CID 53065023

About 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 53065023) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 53065023
• Molecular Formula: C19H21N3O5S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.09
• IUPAC Name: 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• SMILES: CCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)cc2NC1=O
• InChI: InChI=1S/C19H21N3O5S2/c1-2-16-18(23)20-15-11-14(3-4-17(15)27-16)29(25,26)22-8-6-21(7-9-22)19(24)13-5-10-28-12-13/h3-5,10-12,16H,2,6-9H2,1H3,(H,20,23)
• InChIKey: SDZZZOLGAGMQAW-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 53065023) is 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)cc2NC1=O.

What is the InChIKey of 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The InChIKey is SDZZZOLGAGMQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-2-16-18(23)20-15-11-14(3-4-17(15)27-16)29(25,26)22-8-6-21(7-9-22)19(24)13-5-10-28-12-13/h3-5,10-12,16H,2,6-9H2,1H3,(H,20,23).

What are the key properties of 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 435.53 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53065023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).