ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate

C30H39N5O5SSi — CID 69213024

IUPACethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccccc2)n1COC(C)[Si](C)(C)C
InChIInChI=1S/C30H39N5O5SSi/c1-8-39-27(36)17-16-26-33-28(23-14-15-24-25(18-23)35(30(31)32-24)41(37,38)20(2)3)29(22-12-10-9-11-13-22)34(26)19-40-21(4)42(5,6)7/h9-18,20-21H,8,19H2,1-7H3,(H2,31,32)
InChIKeyFFMGTGOWCXZJFG-UHFFFAOYSA-N
MW609.83 g/mol
LogP5.55
Rot. Bonds11

About ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate

ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate (PubChem CID 69213024) has the molecular formula C30H39N5O5SSi and a molecular weight of 609.83 g/mol. Its IUPAC name is ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate
PubChem CID69213024
Molecular FormulaC30H39N5O5SSi
Molecular Weight609.83 g/mol
Exact Mass609.24
IUPAC Nameethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccccc2)n1COC(C)[Si](C)(C)C
InChIInChI=1S/C30H39N5O5SSi/c1-8-39-27(36)17-16-26-33-28(23-14-15-24-25(18-23)35(30(31)32-24)41(37,38)20(2)3)29(22-12-10-9-11-13-22)34(26)19-40-21(4)42(5,6)7/h9-18,20-21H,8,19H2,1-7H3,(H2,31,32)
InChIKeyFFMGTGOWCXZJFG-UHFFFAOYSA-N
XLogP5.55
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate (CID 69213024) is ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate is CCOC(=O)C=Cc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccccc2)n1COC(C)[Si](C)(C)C.
What is the InChIKey of ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate?
The InChIKey is FFMGTGOWCXZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5SSi/c1-8-39-27(36)17-16-26-33-28(23-14-15-24-25(18-23)35(30(31)32-24)41(37,38)20(2)3)29(22-12-10-9-11-13-22)34(26)19-40-21(4)42(5,6)7/h9-18,20-21H,8,19H2,1-7H3,(H2,31,32).
What are the key properties of ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate?
ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate has a molecular weight of 609.83 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-5-phenyl-1-(1-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enoate is sourced from PubChem (CID 69213024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).