2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol

C17H21NO2S — CID 50982749

IUPAC2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCc1ccc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)o1
InChIInChI=1S/C17H21NO2S/c1-13-5-6-14(20-13)11-18(4)12-16-8-7-15(21-16)9-10-17(2,3)19/h5-8,19H,11-12H2,1-4H3
InChIKeyIZSUFCAMACHBGZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.40
Rot. Bonds4

About 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol

2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol (PubChem CID 50982749) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
PubChem CID50982749
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCc1ccc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)o1
InChIInChI=1S/C17H21NO2S/c1-13-5-6-14(20-13)11-18(4)12-16-8-7-15(21-16)9-10-17(2,3)19/h5-8,19H,11-12H2,1-4H3
InChIKeyIZSUFCAMACHBGZ-UHFFFAOYSA-N
XLogP3.40
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol with MolForge

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Related Compounds

2-methyl-N-[[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555875
2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
CID 131932004
2-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]propan-2-ol
CID 60886966
1-N,2,2,3-tetramethyl-1-N-[(5-methylfuran-2-yl)methyl]butane-1,3-diamine
CID 65266928
2-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanenitrile
CID 115129501
N',2-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-2-propylpropane-1,3-diamine
CID 62256958
2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone
CID 170895612
5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 62268004
N-tert-butyl-2-ethyl-N',2-dimethyl-N'-[(5-methylfuran-2-yl)methyl]propane-1,3-diamine
CID 62255918
N,N'-dimethyl-N'-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 43526366
N-[[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine
CID 62422093
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline
CID 43526030

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol (CID 50982749) is 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol is Cc1ccc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)o1.
What is the InChIKey of 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The InChIKey is IZSUFCAMACHBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-13-5-6-14(20-13)11-18(4)12-16-8-7-15(21-16)9-10-17(2,3)19/h5-8,19H,11-12H2,1-4H3.
What are the key properties of 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol has a molecular weight of 303.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 50982749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).