5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione

C25H33NO3S2 — CID 57057604

IUPAC5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)s1
InChIInChI=1S/C25H33NO3S2/c1-14(2)21-18(12-9-16-7-10-17(26)11-8-16)20(27)22(24(28)29-21)31-19-13-15(3)30-23(19)25(4,5)6/h7-8,10-11,13-14,18,21-22H,9,12,26H2,1-6H3
InChIKeyBAVCHFHRIKMTAL-UHFFFAOYSA-N
MW459.68 g/mol
LogP5.80
Rot. Bonds6

About 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione

5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 57057604) has the molecular formula C25H33NO3S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
PubChem CID57057604
Molecular FormulaC25H33NO3S2
Molecular Weight459.68 g/mol
Exact Mass459.19
IUPAC Name5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)s1
InChIInChI=1S/C25H33NO3S2/c1-14(2)21-18(12-9-16-7-10-17(26)11-8-16)20(27)22(24(28)29-21)31-19-13-15(3)30-23(19)25(4,5)6/h7-8,10-11,13-14,18,21-22H,9,12,26H2,1-6H3
InChIKeyBAVCHFHRIKMTAL-UHFFFAOYSA-N
XLogP5.80
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
Ethyl 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048797
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
CID 9912067
6-[2-(4-Aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 53702330
6-[2-(4-Aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 53782055
6-[2-(4-Aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
CID 54219585
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 54320370
5-[2-(4-Aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 57080357
5-[2-(4-Aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 57269829
Ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate
CID 143109005
ethyl (1S,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091966

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione (CID 57057604) is 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)s1.
What is the InChIKey of 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
The InChIKey is BAVCHFHRIKMTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S2/c1-14(2)21-18(12-9-16-7-10-17(26)11-8-16)20(27)22(24(28)29-21)31-19-13-15(3)30-23(19)25(4,5)6/h7-8,10-11,13-14,18,21-22H,9,12,26H2,1-6H3.
What are the key properties of 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione has a molecular weight of 459.68 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 57057604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).