dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate

C18H21NO5S — CID 146167349

IUPACdimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate
SMILESCOC(=O)C(C[C@H](Nc1ccc(OC)cc1)c1cccs1)C(=O)OC
InChIInChI=1S/C18H21NO5S/c1-22-13-8-6-12(7-9-13)19-15(16-5-4-10-25-16)11-14(17(20)23-2)18(21)24-3/h4-10,14-15,19H,11H2,1-3H3/t15-/m0/s1
InChIKeySAORKPXDNCPKGY-HNNXBMFYSA-N
MW363.44 g/mol
LogP3.26
Rot. Bonds8

About dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate

dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate (PubChem CID 146167349) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate
PubChem CID146167349
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namedimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate
SMILESCOC(=O)C(C[C@H](Nc1ccc(OC)cc1)c1cccs1)C(=O)OC
InChIInChI=1S/C18H21NO5S/c1-22-13-8-6-12(7-9-13)19-15(16-5-4-10-25-16)11-14(17(20)23-2)18(21)24-3/h4-10,14-15,19H,11H2,1-3H3/t15-/m0/s1
InChIKeySAORKPXDNCPKGY-HNNXBMFYSA-N
XLogP3.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxyanilino)-2-thiophen-2-ylacetate
CID 61346939
methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate
CID 54343280
2-(4-methoxyanilino)-2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 131902191
methyl 3-[(4-methoxyphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 46514642
1-(4-methoxyanilino)-N-(1-thiophen-2-ylpropyl)cyclohexane-1-carboxamide
CID 131949619
2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
CID 102195292
methyl 2-thiophen-2-ylpropanoate
CID 12819459
4-methoxy-2-(1-thiophen-2-ylpropylamino)benzoic acid
CID 81304393
N-[2-(4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43093641
N-[2-methoxy-4-(1-thiophen-2-ylpropylamino)phenyl]acetamide
CID 43672924
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
CID 93486739

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate?
The IUPAC name of dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate (CID 146167349) is dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate is COC(=O)C(C[C@H](Nc1ccc(OC)cc1)c1cccs1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate?
The InChIKey is SAORKPXDNCPKGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-22-13-8-6-12(7-9-13)19-15(16-5-4-10-25-16)11-14(17(20)23-2)18(21)24-3/h4-10,14-15,19H,11H2,1-3H3/t15-/m0/s1.
What are the key properties of dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate?
dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate has a molecular weight of 363.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate is sourced from PubChem (CID 146167349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).