N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide

C25H23ClN2O4S — CID 166630408

IUPACN-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
SMILESCOc1ccc(N(C(=O)C#CCO)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C25H23ClN2O4S/c1-32-21-12-11-19(17-20(21)26)28(23(30)10-5-15-29)24(22-9-6-16-33-22)25(31)27-14-13-18-7-3-2-4-8-18/h2-4,6-9,11-12,16-17,24,29H,13-15H2,1H3,(H,27,31)
InChIKeyATGZFGHGQPWTJC-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.84
Rot. Bonds8

About N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide

N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide (PubChem CID 166630408) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
PubChem CID166630408
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
SMILESCOc1ccc(N(C(=O)C#CCO)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C25H23ClN2O4S/c1-32-21-12-11-19(17-20(21)26)28(23(30)10-5-15-29)24(22-9-6-16-33-22)25(31)27-14-13-18-7-3-2-4-8-18/h2-4,6-9,11-12,16-17,24,29H,13-15H2,1H3,(H,27,31)
InChIKeyATGZFGHGQPWTJC-UHFFFAOYSA-N
XLogP3.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 162649583
2-(3-chloro-N-(2-chloro-2-fluoroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 162676137
2-(3-chloro-N-formyl-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 170769345
N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]-N-phenylprop-2-ynamide
CID 174251114
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide
CID 45107396
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 55411817
N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98109076
N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98108983
2-[(2-chloroacetyl)amino]-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 175945806
2-(5-chloro-2-methoxyanilino)-N-(2-phenylethyl)acetamide
CID 26417313
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2285614

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide (CID 166630408) is N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide is COc1ccc(N(C(=O)C#CCO)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide?
The InChIKey is ATGZFGHGQPWTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-32-21-12-11-19(17-20(21)26)28(23(30)10-5-15-29)24(22-9-6-16-33-22)25(31)27-14-13-18-7-3-2-4-8-18/h2-4,6-9,11-12,16-17,24,29H,13-15H2,1H3,(H,27,31).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide?
N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide has a molecular weight of 482.99 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide is sourced from PubChem (CID 166630408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).