methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate

C15H23NO2S2 — CID 103923019

IUPACmethyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNC2CCCC(SC)C2)s1
InChIInChI=1S/C15H23NO2S2/c1-18-15(17)9-13-6-7-14(20-13)10-16-11-4-3-5-12(8-11)19-2/h6-7,11-12,16H,3-5,8-10H2,1-2H3
InChIKeyGWGGIULEPCXHDN-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate (PubChem CID 103923019) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate
PubChem CID103923019
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC Namemethyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNC2CCCC(SC)C2)s1
InChIInChI=1S/C15H23NO2S2/c1-18-15(17)9-13-6-7-14(20-13)10-16-11-4-3-5-12(8-11)19-2/h6-7,11-12,16H,3-5,8-10H2,1-2H3
InChIKeyGWGGIULEPCXHDN-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-[(cyclohexylamino)methyl]thiophen-2-yl]acetate
CID 82894760
methyl 2-[5-[[[(1S)-1-cyclopentylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82888205
methyl 2-[5-[[(2,2-dimethylcyclopropyl)amino]methyl]thiophen-2-yl]acetate
CID 82894804
N-[(5-bromofuran-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103527317
N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 107166367
methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate
CID 113352461
N-[(4-ethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103675931
methyl 2-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894526
N-(furan-2-ylmethyl)-3-methylsulfanylcyclohexan-1-amine
CID 115633827
5-(ethylaminomethyl)-N-(3-methylsulfanylcyclohexyl)thiophene-2-sulfonamide
CID 106091338
N-[(2,6-dimethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103908817
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate (CID 103923019) is methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNC2CCCC(SC)C2)s1.
What is the InChIKey of methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate?
The InChIKey is GWGGIULEPCXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-18-15(17)9-13-6-7-14(20-13)10-16-11-4-3-5-12(8-11)19-2/h6-7,11-12,16H,3-5,8-10H2,1-2H3.
What are the key properties of methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate has a molecular weight of 313.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 103923019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).