(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C27H28ClN5O5S — CID 160507278

About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 160507278) has the molecular formula C27H28ClN5O5S and a molecular weight of 570.07 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 160507278
• Molecular Formula: C27H28ClN5O5S
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.15
• IUPAC Name: (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: CC(=O)c1ccc(CC(=O)[C@H](CC2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C27H28ClN5O5S/c1-18(34)21-4-2-19(3-5-21)15-26(35)24(14-20-10-12-39(37,38)13-11-20)30-27(36)9-6-22-16-23(28)7-8-25(22)33-17-29-31-32-33/h2-9,16-17,20,24H,10-15H2,1H3,(H,30,36)/b9-6+/t24-/m0/s1
• InChIKey: ZSNPXDKKPSAQDO-OKHPUOTASA-N
• XLogP: 3.04
• TPSA: 140.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 160507278) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](CC2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is ZSNPXDKKPSAQDO-OKHPUOTASA-N. The full InChI is InChI=1S/C27H28ClN5O5S/c1-18(34)21-4-2-19(3-5-21)15-26(35)24(14-20-10-12-39(37,38)13-11-20)30-27(36)9-6-22-16-23(28)7-8-25(22)33-17-29-31-32-33/h2-9,16-17,20,24H,10-15H2,1H3,(H,30,36)/b9-6+/t24-/m0/s1.

What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 570.07 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160507278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).