methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate

C13H20N2O3S2 — CID 103508680

IUPACmethyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCC2CCCCO2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-17-13(16)11-9(14)10(19-2)12(20-11)15-7-8-5-3-4-6-18-8/h8,15H,3-7,14H2,1-2H3
InChIKeyBBSWHOHHHNLUTE-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.82
Rot. Bonds5

About methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate

methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate (PubChem CID 103508680) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
PubChem CID103508680
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Namemethyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCC2CCCCO2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-17-13(16)11-9(14)10(19-2)12(20-11)15-7-8-5-3-4-6-18-8/h8,15H,3-7,14H2,1-2H3
InChIKeyBBSWHOHHHNLUTE-UHFFFAOYSA-N
XLogP2.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N,N-dimethyl-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508653
methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
CID 103508709
3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508706
methyl 3-amino-5-[ethyl(oxolan-2-ylmethyl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 103509868
3-amino-4-methoxy-N,N-dimethyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508693
3-amino-4-methoxy-N,N-dimethyl-5-(oxolan-2-ylmethylamino)thiophene-2-carboxamide
CID 103426510
5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
CID 103426505
methyl 4-amino-5-[[(2S)-oxetan-2-yl]methylamino]thiophene-2-carboxylate
CID 164544883
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
methyl 2-(oxan-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80571068
1-[3-amino-5-(oxan-2-ylmethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103508679
methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate
CID 103509892

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate (CID 103508680) is methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate is COC(=O)c1sc(NCC2CCCCO2)c(SC)c1N.
What is the InChIKey of methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
The InChIKey is BBSWHOHHHNLUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-17-13(16)11-9(14)10(19-2)12(20-11)15-7-8-5-3-4-6-18-8/h8,15H,3-7,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103508680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).