2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide

C24H22ClN7O3S — CID 59401994

About 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide

2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide (PubChem CID 59401994) has the molecular formula C24H22ClN7O3S and a molecular weight of 524.01 g/mol. Its IUPAC name is 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide
• PubChem CID: 59401994
• Molecular Formula: C24H22ClN7O3S
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.12
• IUPAC Name: 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide
• SMILES: NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)s1
• InChI: InChI=1S/C24H22ClN7O3S/c25-17-6-7-19(32-14-28-30-31-32)16(13-17)10-11-27-23(34)18(12-15-4-2-1-3-5-15)29-24(35)21-9-8-20(36-21)22(26)33/h1-9,13-14,18H,10-12H2,(H2,26,33)(H,27,34)(H,29,35)/t18-/m0/s1
• InChIKey: FKZGVAMJEVZVAI-SFHVURJKSA-N
• XLogP: 2.18
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide?

The IUPAC name of 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide (CID 59401994) is 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide is NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)s1.

What is the InChIKey of 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide?

The InChIKey is FKZGVAMJEVZVAI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22ClN7O3S/c25-17-6-7-19(32-14-28-30-31-32)16(13-17)10-11-27-23(34)18(12-15-4-2-1-3-5-15)29-24(35)21-9-8-20(36-21)22(26)33/h1-9,13-14,18H,10-12H2,(H2,26,33)(H,27,34)(H,29,35)/t18-/m0/s1.

What are the key properties of 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide?

2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide has a molecular weight of 524.01 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 59401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).