[(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid

C22H24BrClN4O3S — CID 69086424

About [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid

[(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69086424) has the molecular formula C22H24BrClN4O3S and a molecular weight of 539.88 g/mol. Its IUPAC name is [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 69086424
• Molecular Formula: C22H24BrClN4O3S
• Molecular Weight: 539.88 g/mol
• Exact Mass: 538.04
• IUPAC Name: [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
• SMILES: Cn1ncc(Br)c1-c1cc(C(=O)N[C@@H](c2ccccc2)C(NC(=O)O)C(C)(C)C)sc1Cl
• InChI: InChI=1S/C22H24BrClN4O3S/c1-22(2,3)18(27-21(30)31)16(12-8-6-5-7-9-12)26-20(29)15-10-13(19(24)32-15)17-14(23)11-25-28(17)4/h5-11,16,18,27H,1-4H3,(H,26,29)(H,30,31)/t16-,18?/m0/s1
• InChIKey: GKHSEMJBNJIDOG-ATNAJCNCSA-N
• XLogP: 5.72
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.88
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid (CID 69086424) is [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid is Cn1ncc(Br)c1-c1cc(C(=O)N[C@@H](c2ccccc2)C(NC(=O)O)C(C)(C)C)sc1Cl.

What is the InChIKey of [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is GKHSEMJBNJIDOG-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H24BrClN4O3S/c1-22(2,3)18(27-21(30)31)16(12-8-6-5-7-9-12)26-20(29)15-10-13(19(24)32-15)17-14(23)11-25-28(17)4/h5-11,16,18,27H,1-4H3,(H,26,29)(H,30,31)/t16-,18?/m0/s1.

What are the key properties of [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?

[(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 539.88 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carbonyl]amino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69086424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).