2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C21H27NO4S — CID 22279716

IUPAC2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCOc1ccc(OCCC#Cc2ccc(CCC(C)(N)CO)s2)cc1OC
InChIInChI=1S/C21H27NO4S/c1-21(22,15-23)12-11-18-9-8-17(27-18)6-4-5-13-26-16-7-10-19(24-2)20(14-16)25-3/h7-10,14,23H,5,11-13,15,22H2,1-3H3
InChIKeyAKLATPJEFVXSHA-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.23
Rot. Bonds9

About 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279716) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279716
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCOc1ccc(OCCC#Cc2ccc(CCC(C)(N)CO)s2)cc1OC
InChIInChI=1S/C21H27NO4S/c1-21(22,15-23)12-11-18-9-8-17(27-18)6-4-5-13-26-16-7-10-19(24-2)20(14-16)25-3/h7-10,14,23H,5,11-13,15,22H2,1-3H3
InChIKeyAKLATPJEFVXSHA-UHFFFAOYSA-N
XLogP3.23
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279716) is 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is COc1ccc(OCCC#Cc2ccc(CCC(C)(N)CO)s2)cc1OC.
What is the InChIKey of 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is AKLATPJEFVXSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-21(22,15-23)12-11-18-9-8-17(27-18)6-4-5-13-26-16-7-10-19(24-2)20(14-16)25-3/h7-10,14,23H,5,11-13,15,22H2,1-3H3.
What are the key properties of 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 389.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).