2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid

C24H28FNO5S — CID 69339258

IUPAC2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)cc2)s1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H24FNOS.C4H4O4/c1-20(22,15-23)14-13-19-12-11-18(24-19)6-4-2-3-5-16-7-9-17(21)10-8-16;5-3(6)1-2-4(7)8/h7-12,23H,2-3,5,13-15,22H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySPAHMOCFECLMKA-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.62
Rot. Bonds9

About 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid

2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid (PubChem CID 69339258) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid.

Molecular Properties

Compound Name2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid
PubChem CID69339258
Molecular FormulaC24H28FNO5S
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)cc2)s1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H24FNOS.C4H4O4/c1-20(22,15-23)14-13-19-12-11-18(24-19)6-4-2-3-5-16-7-9-17(21)10-8-16;5-3(6)1-2-4(7)8/h7-12,23H,2-3,5,13-15,22H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySPAHMOCFECLMKA-UHFFFAOYSA-N
XLogP3.62
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid 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

2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279943
2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
CID 22279654
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279844
[2-amino-4-[5-[5-(3,5-dichlorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031330
2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol
CID 69338879
2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279716
2-amino-2-methyl-4-[5-[2-(4-phenylphenyl)ethyl]thiophen-2-yl]butan-1-ol
CID 22279732
[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 66672893
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol
CID 22279917
2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol
CID 10132222

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid?
The IUPAC name of 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid (CID 69339258) is 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid.
What is the SMILES notation for 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid?
The canonical SMILES for 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid is CC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)cc2)s1.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid?
The InChIKey is SPAHMOCFECLMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNOS.C4H4O4/c1-20(22,15-23)14-13-19-12-11-18(24-19)6-4-2-3-5-16-7-9-17(21)10-8-16;5-3(6)1-2-4(7)8/h7-12,23H,2-3,5,13-15,22H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid?
2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid has a molecular weight of 461.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid is sourced from PubChem (CID 69339258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).