1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

C23H28Cl2N4O3S — CID 58679331

About 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679331) has the molecular formula C23H28Cl2N4O3S and a molecular weight of 511.48 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 58679331
• Molecular Formula: C23H28Cl2N4O3S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.13
• IUPAC Name: 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: CC1(C)CN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCNC1=O
• InChI: InChI=1S/C23H28Cl2N4O3S/c1-22(2,3)16-11-13(19(30)29-10-9-26-20(31)23(4,5)12-29)18(33-16)28-21(32)27-15-8-6-7-14(24)17(15)25/h6-8,11H,9-10,12H2,1-5H3,(H,26,31)(H2,27,28,32)
• InChIKey: LARKITOMVJUGSY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (CID 58679331) is 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is CC1(C)CN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCNC1=O.

What is the InChIKey of 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is LARKITOMVJUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3S/c1-22(2,3)16-11-13(19(30)29-10-9-26-20(31)23(4,5)12-29)18(33-16)28-21(32)27-15-8-6-7-14(24)17(15)25/h6-8,11H,9-10,12H2,1-5H3,(H,26,31)(H2,27,28,32).

What are the key properties of 1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 511.48 g/mol, XLogP of 5.59, 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-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).