methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate

C11H13N3O4S2 — CID 103509270

IUPACmethyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCS(=O)(=O)CC2)c(C#N)c1N
InChIInChI=1S/C11H13N3O4S2/c1-18-11(15)9-8(13)7(6-12)10(19-9)14-2-4-20(16,17)5-3-14/h2-5,13H2,1H3
InChIKeyIKBAAOXROMVGFW-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.22
Rot. Bonds2

About methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate

methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate (PubChem CID 103509270) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
PubChem CID103509270
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Namemethyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCS(=O)(=O)CC2)c(C#N)c1N
InChIInChI=1S/C11H13N3O4S2/c1-18-11(15)9-8(13)7(6-12)10(19-9)14-2-4-20(16,17)5-3-14/h2-5,13H2,1H3
InChIKeyIKBAAOXROMVGFW-UHFFFAOYSA-N
XLogP0.22
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate
CID 103419651
5-acetyl-4-amino-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103421724
5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103505534
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
4-amino-2-(4-ethylpiperazin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103418768
3-amino-4-cyano-5-(4,4-dimethylazepan-1-yl)thiophene-2-carboxamide
CID 103422771

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate (CID 103509270) is methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCS(=O)(=O)CC2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate?
The InChIKey is IKBAAOXROMVGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-18-11(15)9-8(13)7(6-12)10(19-9)14-2-4-20(16,17)5-3-14/h2-5,13H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103509270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).