3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

C18H23NOS2 — CID 46995034

IUPAC3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccsc1CN(Cc1ccc(C#CCO)s1)CC(C)C
InChIInChI=1S/C18H23NOS2/c1-14(2)11-19(13-18-15(3)8-10-21-18)12-17-7-6-16(22-17)5-4-9-20/h6-8,10,14,20H,9,11-13H2,1-3H3
InChIKeyPJRZIDXSROUZFD-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.12
Rot. Bonds6

About 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 46995034) has the molecular formula C18H23NOS2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID46995034
Molecular FormulaC18H23NOS2
Molecular Weight333.52 g/mol
Exact Mass333.12
IUPAC Name3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccsc1CN(Cc1ccc(C#CCO)s1)CC(C)C
InChIInChI=1S/C18H23NOS2/c1-14(2)11-19(13-18-15(3)8-10-21-18)12-17-7-6-16(22-17)5-4-9-20/h6-8,10,14,20H,9,11-13H2,1-3H3
InChIKeyPJRZIDXSROUZFD-UHFFFAOYSA-N
XLogP4.12
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 46995034) is 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is Cc1ccsc1CN(Cc1ccc(C#CCO)s1)CC(C)C.
What is the InChIKey of 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is PJRZIDXSROUZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS2/c1-14(2)11-19(13-18-15(3)8-10-21-18)12-17-7-6-16(22-17)5-4-9-20/h6-8,10,14,20H,9,11-13H2,1-3H3.
What are the key properties of 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 333.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-methylpropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 46995034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).