2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid

C48H38N4O3S4 — CID 161118018

About 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid

2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid (PubChem CID 161118018) has the molecular formula C48H38N4O3S4 and a molecular weight of 847.12 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid
• PubChem CID: 161118018
• Molecular Formula: C48H38N4O3S4
• Molecular Weight: 847.12 g/mol
• Exact Mass: 846.18
• IUPAC Name: 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid
• SMILES: CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)Cc7ccc(C#N)cc7)s6)s5)s4)s3)ccc21
• InChI: InChI=1S/C48H38N4O3S4/c1-6-52-37-10-8-7-9-35(37)36-21-33(15-16-38(36)52)40-18-28(3)46(57-40)42-20-30(5)47(59-42)43-19-29(4)45(58-43)41-17-27(2)39(56-41)22-34(24-50)48(55)51(26-44(53)54)25-32-13-11-31(23-49)12-14-32/h7-22H,6,25-26H2,1-5H3,(H,53,54)/b34-22+
• InChIKey: MNANRIMBPFAWDS-PPOKSSTKSA-N
• XLogP: 12.85
• TPSA: 110.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.12
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid?

The IUPAC name of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid (CID 161118018) is 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid?

The canonical SMILES for 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid is CCn1c2ccccc2c2cc(-c3cc(C)c(-c4cc(C)c(-c5cc(C)c(-c6cc(C)c(/C=C(\C#N)C(=O)N(CC(=O)O)Cc7ccc(C#N)cc7)s6)s5)s4)s3)ccc21.

What is the InChIKey of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid?

The InChIKey is MNANRIMBPFAWDS-PPOKSSTKSA-N. The full InChI is InChI=1S/C48H38N4O3S4/c1-6-52-37-10-8-7-9-35(37)36-21-33(15-16-38(36)52)40-18-28(3)46(57-40)42-20-30(5)47(59-42)43-19-29(4)45(58-43)41-17-27(2)39(56-41)22-34(24-50)48(55)51(26-44(53)54)25-32-13-11-31(23-49)12-14-32/h7-22H,6,25-26H2,1-5H3,(H,53,54)/b34-22+.

What are the key properties of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid?

2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid has a molecular weight of 847.12 g/mol, XLogP of 12.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 161118018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).