(E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

C24H25N3O4S2 — CID 124658097

About (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

(E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 124658097) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
• PubChem CID: 124658097
• Molecular Formula: C24H25N3O4S2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.13
• IUPAC Name: (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
• SMILES: C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1)C(=O)O
• InChI: InChI=1S/C24H25N3O4S2/c1-13-4-9-18-19(12-25)23(33-20(18)10-13)27-22(29)15(3)32-17-7-5-16(6-8-17)26-21(28)11-14(2)24(30)31/h5-8,11,13,15H,4,9-10H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)/b14-11+/t13-,15-/m1/s1
• InChIKey: RZIAHXLZDAAWFL-NKUMRXJFSA-N
• XLogP: 4.83
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (CID 124658097) is (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1)C(=O)O.

What is the InChIKey of (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?

The InChIKey is RZIAHXLZDAAWFL-NKUMRXJFSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-13-4-9-18-19(12-25)23(33-20(18)10-13)27-22(29)15(3)32-17-7-5-16(6-8-17)26-21(28)11-14(2)24(30)31/h5-8,11,13,15H,4,9-10H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)/b14-11+/t13-,15-/m1/s1.

What are the key properties of (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?

(E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 483.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[(2R)-1-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 124658097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).