1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea

C22H26Cl2N4O3S — CID 58679438

About 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea (PubChem CID 58679438) has the molecular formula C22H26Cl2N4O3S and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea
• PubChem CID: 58679438
• Molecular Formula: C22H26Cl2N4O3S
• Molecular Weight: 497.45 g/mol
• Exact Mass: 496.11
• IUPAC Name: 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)CC2)c(Cl)c1Cl
• InChI: InChI=1S/C22H26Cl2N4O3S/c1-12-5-6-14(18(24)17(12)23)26-21(31)27-19-13(11-15(32-19)22(2,3)4)20(30)28-9-7-16(29)25-8-10-28/h5-6,11H,7-10H2,1-4H3,(H,25,29)(H2,26,27,31)
• InChIKey: KXALVBLTNABWPI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea (CID 58679438) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea?

The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)CC2)c(Cl)c1Cl.

What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea?

The InChIKey is KXALVBLTNABWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3S/c1-12-5-6-14(18(24)17(12)23)26-21(31)27-19-13(11-15(32-19)22(2,3)4)20(30)28-9-7-16(29)25-8-10-28/h5-6,11H,7-10H2,1-4H3,(H,25,29)(H2,26,27,31).

What are the key properties of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea?

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea has a molecular weight of 497.45 g/mol, XLogP of 5.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea is sourced from PubChem (CID 58679438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).