ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate

C13H20N2O3S2 — CID 103421776

IUPACethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCOCC2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-3-18-13(16)11-9(14)10(19-2)12(20-11)15-5-4-7-17-8-6-15/h3-8,14H2,1-2H3
InChIKeyGHJWAMWMDUAPHX-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.46
Rot. Bonds4

About ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate

ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate (PubChem CID 103421776) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
PubChem CID103421776
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Nameethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCOCC2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-3-18-13(16)11-9(14)10(19-2)12(20-11)15-5-4-7-17-8-6-15/h3-8,14H2,1-2H3
InChIKeyGHJWAMWMDUAPHX-UHFFFAOYSA-N
XLogP2.46
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate (CID 103421776) is ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(N2CCCOCC2)c(SC)c1N.
What is the InChIKey of ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
The InChIKey is GHJWAMWMDUAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-3-18-13(16)11-9(14)10(19-2)12(20-11)15-5-4-7-17-8-6-15/h3-8,14H2,1-2H3.
What are the key properties of ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate?
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103421776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).