4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate

C32H37N2O5S- — CID 90995095

IUPAC4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Nc1ccc(SC(C(=O)[O-])c2ccccc2)cc1.C=C(C)C(=O)OCCC.Cc1ccc(N)cc1
InChIInChI=1S/C18H17NO3S.C7H9N.C7H12O2/c1-12(2)17(20)19-14-8-10-15(11-9-14)23-16(18(21)22)13-6-4-3-5-7-13;1-6-2-4-7(8)5-3-6;1-4-5-9-7(8)6(2)3/h3-11,16H,1H2,2H3,(H,19,20)(H,21,22);2-5H,8H2,1H3;2,4-5H2,1,3H3/p-1
InChIKeyVGFDRYAQPHXEJR-UHFFFAOYSA-M
MW561.72 g/mol
LogP5.88
Rot. Bonds9

About 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate

4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate (PubChem CID 90995095) has the molecular formula C32H37N2O5S- and a molecular weight of 561.72 g/mol. Its IUPAC name is 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate
PubChem CID90995095
Molecular FormulaC32H37N2O5S-
Molecular Weight561.72 g/mol
Exact Mass561.24
IUPAC Name4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Nc1ccc(SC(C(=O)[O-])c2ccccc2)cc1.C=C(C)C(=O)OCCC.Cc1ccc(N)cc1
InChIInChI=1S/C18H17NO3S.C7H9N.C7H12O2/c1-12(2)17(20)19-14-8-10-15(11-9-14)23-16(18(21)22)13-6-4-3-5-7-13;1-6-2-4-7(8)5-3-6;1-4-5-9-7(8)6(2)3/h3-11,16H,1H2,2H3,(H,19,20)(H,21,22);2-5H,8H2,1H3;2,4-5H2,1,3H3/p-1
InChIKeyVGFDRYAQPHXEJR-UHFFFAOYSA-M
XLogP5.88
TPSA121.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid
CID 23561546
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
2-(4-aminophenyl)sulfanyl-2-phenylacetohydrazide
CID 63580914
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 22782953
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
CID 106676911

Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate?
The IUPAC name of 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate (CID 90995095) is 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate?
The canonical SMILES for 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate is C=C(C)C(=O)Nc1ccc(SC(C(=O)[O-])c2ccccc2)cc1.C=C(C)C(=O)OCCC.Cc1ccc(N)cc1.
What is the InChIKey of 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate?
The InChIKey is VGFDRYAQPHXEJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17NO3S.C7H9N.C7H12O2/c1-12(2)17(20)19-14-8-10-15(11-9-14)23-16(18(21)22)13-6-4-3-5-7-13;1-6-2-4-7(8)5-3-6;1-4-5-9-7(8)6(2)3/h3-11,16H,1H2,2H3,(H,19,20)(H,21,22);2-5H,8H2,1H3;2,4-5H2,1,3H3/p-1.
What are the key properties of 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate?
4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate has a molecular weight of 561.72 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate is sourced from PubChem (CID 90995095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).