1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

C29H35Cl2N3O4S — CID 20765554

About 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (PubChem CID 20765554) has the molecular formula C29H35Cl2N3O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
• PubChem CID: 20765554
• Molecular Formula: C29H35Cl2N3O4S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 591.17
• IUPAC Name: 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
• SMILES: CCOCCN1CCN(C(=O)/C=C/c2ccc(Sc3cccc(N4CCC(C(=O)O)CC4)c3)c(Cl)c2Cl)CC1
• InChI: InChI=1S/C29H35Cl2N3O4S/c1-2-38-19-18-32-14-16-34(17-15-32)26(35)9-7-21-6-8-25(28(31)27(21)30)39-24-5-3-4-23(20-24)33-12-10-22(11-13-33)29(36)37/h3-9,20,22H,2,10-19H2,1H3,(H,36,37)/b9-7+
• InChIKey: AYPVANXOWDQXOV-VQHVLOKHSA-N
• XLogP: 5.64
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (CID 20765554) is 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is CCOCCN1CCN(C(=O)/C=C/c2ccc(Sc3cccc(N4CCC(C(=O)O)CC4)c3)c(Cl)c2Cl)CC1.

What is the InChIKey of 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The InChIKey is AYPVANXOWDQXOV-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H35Cl2N3O4S/c1-2-38-19-18-32-14-16-34(17-15-32)26(35)9-7-21-6-8-25(28(31)27(21)30)39-24-5-3-4-23(20-24)33-12-10-22(11-13-33)29(36)37/h3-9,20,22H,2,10-19H2,1H3,(H,36,37)/b9-7+.

What are the key properties of 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid has a molecular weight of 592.59 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20765554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).