N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide

C32H31ClN2O3SSi — CID 162651257

IUPACN-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
SMILESCOc1ccc(N(C(=O)C#C[Si](C)(C)c2ccccc2)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C32H31ClN2O3SSi/c1-38-28-17-16-25(23-27(28)33)35(30(36)19-22-40(2,3)26-13-8-5-9-14-26)31(29-15-10-21-39-29)32(37)34-20-18-24-11-6-4-7-12-24/h4-17,21,23,31H,18,20H2,1-3H3,(H,34,37)
InChIKeyGAMLPWABINBDJC-UHFFFAOYSA-N
MW587.22 g/mol
LogP6.00
Rot. Bonds9

About N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide

N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide (PubChem CID 162651257) has the molecular formula C32H31ClN2O3SSi and a molecular weight of 587.22 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
PubChem CID162651257
Molecular FormulaC32H31ClN2O3SSi
Molecular Weight587.22 g/mol
Exact Mass586.15
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
SMILESCOc1ccc(N(C(=O)C#C[Si](C)(C)c2ccccc2)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C32H31ClN2O3SSi/c1-38-28-17-16-25(23-27(28)33)35(30(36)19-22-40(2,3)26-13-8-5-9-14-26)31(29-15-10-21-39-29)32(37)34-20-18-24-11-6-4-7-12-24/h4-17,21,23,31H,18,20H2,1-3H3,(H,34,37)
InChIKeyGAMLPWABINBDJC-UHFFFAOYSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.22
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide (CID 162651257) is N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide is COc1ccc(N(C(=O)C#C[Si](C)(C)c2ccccc2)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide?
The InChIKey is GAMLPWABINBDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O3SSi/c1-38-28-17-16-25(23-27(28)33)35(30(36)19-22-40(2,3)26-13-8-5-9-14-26)31(29-15-10-21-39-29)32(37)34-20-18-24-11-6-4-7-12-24/h4-17,21,23,31H,18,20H2,1-3H3,(H,34,37).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide?
N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide has a molecular weight of 587.22 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide is sourced from PubChem (CID 162651257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).