2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol

C18H23NO2S2 — CID 69338879

IUPAC2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCc1ccsc1OCCC#Cc1ccc(CCC(C)(N)CO)s1
InChIInChI=1S/C18H23NO2S2/c1-14-9-12-22-17(14)21-11-4-3-5-15-6-7-16(23-15)8-10-18(2,19)13-20/h6-7,9,12,20H,4,8,10-11,13,19H2,1-2H3
InChIKeyPXRDXBWWANMHHK-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.58
Rot. Bonds7

About 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol

2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol (PubChem CID 69338879) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol
PubChem CID69338879
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC Name2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCc1ccsc1OCCC#Cc1ccc(CCC(C)(N)CO)s1
InChIInChI=1S/C18H23NO2S2/c1-14-9-12-22-17(14)21-11-4-3-5-15-6-7-16(23-15)8-10-18(2,19)13-20/h6-7,9,12,20H,4,8,10-11,13,19H2,1-2H3
InChIKeyPXRDXBWWANMHHK-UHFFFAOYSA-N
XLogP3.58
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol (CID 69338879) is 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol is Cc1ccsc1OCCC#Cc1ccc(CCC(C)(N)CO)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is PXRDXBWWANMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-14-9-12-22-17(14)21-11-4-3-5-15-6-7-16(23-15)8-10-18(2,19)13-20/h6-7,9,12,20H,4,8,10-11,13,19H2,1-2H3.
What are the key properties of 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 349.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 69338879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).