tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate

C31H28ClN7O5S — CID 175509822

About tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate

tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 175509822) has the molecular formula C31H28ClN7O5S and a molecular weight of 646.13 g/mol. Its IUPAC name is tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate
• PubChem CID: 175509822
• Molecular Formula: C31H28ClN7O5S
• Molecular Weight: 646.13 g/mol
• Exact Mass: 645.16
• IUPAC Name: tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccccc3)NC(=O)C(=O)Nc3cc(Cl)ccc3-n3cnnn3)ccc2s1
• InChI: InChI=1S/C31H28ClN7O5S/c1-31(2,3)44-30(43)26-15-19-14-21(10-12-25(19)45-26)34-27(40)23(13-18-7-5-4-6-8-18)36-29(42)28(41)35-22-16-20(32)9-11-24(22)39-17-33-37-38-39/h4-12,14-17,23H,13H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)
• InChIKey: IUOIEGUPWOSIDA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 157.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.13
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate?

The IUPAC name of tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate (CID 175509822) is tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate is CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccccc3)NC(=O)C(=O)Nc3cc(Cl)ccc3-n3cnnn3)ccc2s1.

What is the InChIKey of tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate?

The InChIKey is IUOIEGUPWOSIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O5S/c1-31(2,3)44-30(43)26-15-19-14-21(10-12-25(19)45-26)34-27(40)23(13-18-7-5-4-6-8-18)36-29(42)28(41)35-22-16-20(32)9-11-24(22)39-17-33-37-38-39/h4-12,14-17,23H,13H2,1-3H3,(H,34,40)(H,35,41)(H,36,42).

What are the key properties of tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate?

tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 646.13 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 175509822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).