2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid

C48H51N3O7S4Si — CID 159889051

IUPAC2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid
SMILESCCO[Si](CN(CC(=O)O)C(=O)/C(C#N)=C/c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5cc(OC)ccc5n6CC)cc4C)cc3C)cc2C)cc1C)(OCC)OCC
InChIInChI=1S/C48H51N3O7S4Si/c1-10-51-37-16-14-32(22-35(37)36-24-34(55-9)15-17-38(36)51)40-19-29(6)46(60-40)42-21-31(8)47(62-42)43-20-30(7)45(61-43)41-18-28(5)39(59-41)23-33(25-49)48(54)50(26-44(52)53)27-63(56-11-2,57-12-3)58-13-4/h14-24H,10-13,26-27H2,1-9H3,(H,52,53)/b33-23+
InChIKeyUILXGRDDOGHNKK-GZZLJNBRSA-N
MW938.30 g/mol
LogP12.38
Rot. Bonds18

About 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid

2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid (PubChem CID 159889051) has the molecular formula C48H51N3O7S4Si and a molecular weight of 938.30 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid
PubChem CID159889051
Molecular FormulaC48H51N3O7S4Si
Molecular Weight938.30 g/mol
Exact Mass937.24
IUPAC Name2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid
SMILESCCO[Si](CN(CC(=O)O)C(=O)/C(C#N)=C/c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5cc(OC)ccc5n6CC)cc4C)cc3C)cc2C)cc1C)(OCC)OCC
InChIInChI=1S/C48H51N3O7S4Si/c1-10-51-37-16-14-32(22-35(37)36-24-34(55-9)15-17-38(36)51)40-19-29(6)46(60-40)42-21-31(8)47(62-42)43-20-30(7)45(61-43)41-18-28(5)39(59-41)23-33(25-49)48(54)50(26-44(52)53)27-63(56-11-2,57-12-3)58-13-4/h14-24H,10-13,26-27H2,1-9H3,(H,52,53)/b33-23+
InChIKeyUILXGRDDOGHNKK-GZZLJNBRSA-N
XLogP12.38
TPSA123.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.30
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid?
The IUPAC name of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid (CID 159889051) is 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid is CCO[Si](CN(CC(=O)O)C(=O)/C(C#N)=C/c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5cc(OC)ccc5n6CC)cc4C)cc3C)cc2C)cc1C)(OCC)OCC.
What is the InChIKey of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid?
The InChIKey is UILXGRDDOGHNKK-GZZLJNBRSA-N. The full InChI is InChI=1S/C48H51N3O7S4Si/c1-10-51-37-16-14-32(22-35(37)36-24-34(55-9)15-17-38(36)51)40-19-29(6)46(60-40)42-21-31(8)47(62-42)43-20-30(7)45(61-43)41-18-28(5)39(59-41)23-33(25-49)48(54)50(26-44(52)53)27-63(56-11-2,57-12-3)58-13-4/h14-24H,10-13,26-27H2,1-9H3,(H,52,53)/b33-23+.
What are the key properties of 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid?
2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid has a molecular weight of 938.30 g/mol, XLogP of 12.38, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-methoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-(triethoxysilylmethyl)amino]acetic acid is sourced from PubChem (CID 159889051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).