N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide

C23H20ClN3O2S2 — CID 2066781

About N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide

N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2066781) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
• PubChem CID: 2066781
• Molecular Formula: C23H20ClN3O2S2
• Molecular Weight: 470.02 g/mol
• Exact Mass: 469.07
• IUPAC Name: N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1
• InChI: InChI=1S/C23H20ClN3O2S2/c1-3-13(2)14-7-9-19-18(11-14)25-22(29-19)15-6-8-16(24)17(12-15)26-23(30)27-21(28)20-5-4-10-31-20/h4-13H,3H2,1-2H3,(H2,26,27,28,30)/t13-/m0/s1
• InChIKey: XEBDVDWRKXOZMH-ZDUSSCGKSA-N
• XLogP: 6.85
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.02
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?

The IUPAC name of N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide (CID 2066781) is N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide is CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1.

What is the InChIKey of N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?

The InChIKey is XEBDVDWRKXOZMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c1-3-13(2)14-7-9-19-18(11-14)25-22(29-19)15-6-8-16(24)17(12-15)26-23(30)27-21(28)20-5-4-10-31-20/h4-13H,3H2,1-2H3,(H2,26,27,28,30)/t13-/m0/s1.

What are the key properties of N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?

N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2066781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).