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

C25H33NO3S2 — CID 54219585

IUPAC6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)s1
InChIInChI=1S/C25H33NO3S2/c1-15(2)25(12-11-17-7-9-18(26)10-8-17)14-19(27)21(23(28)29-25)31-20-13-16(3)30-22(20)24(4,5)6/h7-10,13,15,21H,11-12,14,26H2,1-6H3
InChIKeyQBPSIMUVDNWISX-UHFFFAOYSA-N
MW459.68 g/mol
LogP5.94
Rot. Bonds6

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

6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 54219585) has the molecular formula C25H33NO3S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
PubChem CID54219585
Molecular FormulaC25H33NO3S2
Molecular Weight459.68 g/mol
Exact Mass459.19
IUPAC Name6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)s1
InChIInChI=1S/C25H33NO3S2/c1-15(2)25(12-11-17-7-9-18(26)10-8-17)14-19(27)21(23(28)29-25)31-20-13-16(3)30-22(20)24(4,5)6/h7-10,13,15,21H,11-12,14,26H2,1-6H3
InChIKeyQBPSIMUVDNWISX-UHFFFAOYSA-N
XLogP5.94
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 ≤ 55.94
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
CID 57057604
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 (1S,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091966
ethyl (1R,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091967

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione (CID 54219585) is 6-[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 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)s1.
What is the InChIKey of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
The InChIKey is QBPSIMUVDNWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S2/c1-15(2)25(12-11-17-7-9-18(26)10-8-17)14-19(27)21(23(28)29-25)31-20-13-16(3)30-22(20)24(4,5)6/h7-10,13,15,21H,11-12,14,26H2,1-6H3.
What are the key properties of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione?
6-[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 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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 54219585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).