4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C41H44N2O3SSi — CID 10532510

IUPAC4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2C)cc1
InChIInChI=1S/C41H44N2O3SSi/c1-29-17-23-35(36-25-26-47-38(36)27-43-39(44)24-20-31-18-21-32(22-19-31)40(45)42-6)30(2)37(29)28-46-48(41(3,4)5,33-13-9-7-10-14-33)34-15-11-8-12-16-34/h7-26H,27-28H2,1-6H3,(H,42,45)(H,43,44)/b24-20+
InChIKeyJCGLBEWKLMJNMV-HIXSDJFHSA-N
MW672.97 g/mol
LogP7.80
Rot. Bonds11

About 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10532510) has the molecular formula C41H44N2O3SSi and a molecular weight of 672.97 g/mol. Its IUPAC name is 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID10532510
Molecular FormulaC41H44N2O3SSi
Molecular Weight672.97 g/mol
Exact Mass672.28
IUPAC Name4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2C)cc1
InChIInChI=1S/C41H44N2O3SSi/c1-29-17-23-35(36-25-26-47-38(36)27-43-39(44)24-20-31-18-21-32(22-19-31)40(45)42-6)30(2)37(29)28-46-48(41(3,4)5,33-13-9-7-10-14-33)34-15-11-8-12-16-34/h7-26H,27-28H2,1-6H3,(H,42,45)(H,43,44)/b24-20+
InChIKeyJCGLBEWKLMJNMV-HIXSDJFHSA-N
XLogP7.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.97
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[[3-[2,4-dimethyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 23292022
4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 18321794
4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
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CID 173234022
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10532510) is 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2C)cc1.
What is the InChIKey of 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is JCGLBEWKLMJNMV-HIXSDJFHSA-N. The full InChI is InChI=1S/C41H44N2O3SSi/c1-29-17-23-35(36-25-26-47-38(36)27-43-39(44)24-20-31-18-21-32(22-19-31)40(45)42-6)30(2)37(29)28-46-48(41(3,4)5,33-13-9-7-10-14-33)34-15-11-8-12-16-34/h7-26H,27-28H2,1-6H3,(H,42,45)(H,43,44)/b24-20+.
What are the key properties of 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 672.97 g/mol, XLogP of 7.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dimethylphenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10532510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).