methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate

C16H28N2O2S — CID 82886524

IUPACmethyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(CC(C)C)N(C)C)s1
InChIInChI=1S/C16H28N2O2S/c1-12(2)8-13(18(3)4)10-17-11-15-7-6-14(21-15)9-16(19)20-5/h6-7,12-13,17H,8-11H2,1-5H3
InChIKeyYVTFNXPZPCFFKO-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.53
Rot. Bonds9

About methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate (PubChem CID 82886524) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate
PubChem CID82886524
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Namemethyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(CC(C)C)N(C)C)s1
InChIInChI=1S/C16H28N2O2S/c1-12(2)8-13(18(3)4)10-17-11-15-7-6-14(21-15)9-16(19)20-5/h6-7,12-13,17H,8-11H2,1-5H3
InChIKeyYVTFNXPZPCFFKO-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate (CID 82886524) is methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCC(CC(C)C)N(C)C)s1.
What is the InChIKey of methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate?
The InChIKey is YVTFNXPZPCFFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-12(2)8-13(18(3)4)10-17-11-15-7-6-14(21-15)9-16(19)20-5/h6-7,12-13,17H,8-11H2,1-5H3.
What are the key properties of methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate has a molecular weight of 312.48 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82886524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).