2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate

C49H30O2S — CID 58330911

IUPAC2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate
SMILESO=C(CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7ccc8cc9c%10c%11c(cc(c%12c3c5c(c%12%11)c3c6c7c8c%103)C21)C9)C4)OCCc1ccsc1
InChIInChI=1S/C49H30O2S/c50-32(51-13-10-22-11-14-52-21-22)7-4-12-49(29-5-2-1-3-6-29)47-30-19-27-17-25-15-23-8-9-24-16-26-18-28-20-31(48(47)49)40-39(30)43-37(27)35(25)41-33(23)34(24)42-36(26)38(28)44(40)46(43)45(41)42/h1-3,5-6,8-9,11,14-16,19-21,47-48H,4,7,10,12-13,17-18H2
InChIKeyHRDLJXSQXOKOIO-UHFFFAOYSA-N
MW682.84 g/mol
LogP12.06
Rot. Bonds8

About 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate

2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate (PubChem CID 58330911) has the molecular formula C49H30O2S and a molecular weight of 682.84 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate
PubChem CID58330911
Molecular FormulaC49H30O2S
Molecular Weight682.84 g/mol
Exact Mass682.20
IUPAC Name2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate
SMILESO=C(CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7ccc8cc9c%10c%11c(cc(c%12c3c5c(c%12%11)c3c6c7c8c%103)C21)C9)C4)OCCc1ccsc1
InChIInChI=1S/C49H30O2S/c50-32(51-13-10-22-11-14-52-21-22)7-4-12-49(29-5-2-1-3-6-29)47-30-19-27-17-25-15-23-8-9-24-16-26-18-28-20-31(48(47)49)40-39(30)43-37(27)35(25)41-33(23)34(24)42-36(26)38(28)44(40)46(43)45(41)42/h1-3,5-6,8-9,11,14-16,19-21,47-48H,4,7,10,12-13,17-18H2
InChIKeyHRDLJXSQXOKOIO-UHFFFAOYSA-N
XLogP12.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate?
The IUPAC name of 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate (CID 58330911) is 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate.
What is the SMILES notation for 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate?
The canonical SMILES for 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate is O=C(CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7ccc8cc9c%10c%11c(cc(c%12c3c5c(c%12%11)c3c6c7c8c%103)C21)C9)C4)OCCc1ccsc1.
What is the InChIKey of 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate?
The InChIKey is HRDLJXSQXOKOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30O2S/c50-32(51-13-10-22-11-14-52-21-22)7-4-12-49(29-5-2-1-3-6-29)47-30-19-27-17-25-15-23-8-9-24-16-26-18-28-20-31(48(47)49)40-39(30)43-37(27)35(25)41-33(23)34(24)42-36(26)38(28)44(40)46(43)45(41)42/h1-3,5-6,8-9,11,14-16,19-21,47-48H,4,7,10,12-13,17-18H2.
What are the key properties of 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate?
2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate has a molecular weight of 682.84 g/mol, XLogP of 12.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-ylethyl 4-(3-phenyl-3-tridecacyclo[16.13.1.116,19.02,4.05,30.07,28.09,27.011,25.014,24.020,31.021,29.022,26.023,33]tritriaconta-1(31),5(30),6,9(27),10,12,14,16(33),18(32),19,21,23,25,28-tetradecaenyl)butanoate is sourced from PubChem (CID 58330911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).