ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane

C17H37NO2S — CID 143344469

IUPACethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane
SMILESCC.CC.CCC.CN[C@H]1CS(=O)(=O)C2=C1C=CCCC2.[H][H]
InChIInChI=1S/C10H15NO2S.C3H8.2C2H6.H2/c1-11-9-7-14(12,13)10-6-4-2-3-5-8(9)10;1-3-2;2*1-2;/h3,5,9,11H,2,4,6-7H2,1H3;3H2,1-2H3;2*1-2H3;1H/t9-;;;;/m0..../s1
InChIKeyVJAWKOTWTRTEFQ-ZWACTXNCSA-N
MW319.56 g/mol
LogP4.71
Rot. Bonds1

About ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane

ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane (PubChem CID 143344469) has the molecular formula C17H37NO2S and a molecular weight of 319.56 g/mol. Its IUPAC name is ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane.

Molecular Properties

Compound Nameethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane
PubChem CID143344469
Molecular FormulaC17H37NO2S
Molecular Weight319.56 g/mol
Exact Mass319.25
IUPAC Nameethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane
SMILESCC.CC.CCC.CN[C@H]1CS(=O)(=O)C2=C1C=CCCC2.[H][H]
InChIInChI=1S/C10H15NO2S.C3H8.2C2H6.H2/c1-11-9-7-14(12,13)10-6-4-2-3-5-8(9)10;1-3-2;2*1-2;/h3,5,9,11H,2,4,6-7H2,1H3;3H2,1-2H3;2*1-2H3;1H/t9-;;;;/m0..../s1
InChIKeyVJAWKOTWTRTEFQ-ZWACTXNCSA-N
XLogP4.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane with MolForge

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Related Compounds

ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092
5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342093
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342384
(3R)-5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342778
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342866
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane
CID 143343051
ethane;5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143343217
ethane;5-ethenyl-N-methyl-1-oxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143587847
ethane;5-ethenyl-N-methyl-1-oxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143602023
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 143342385
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 143342867
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1-oxo-2,3-dihydrothiophen-3-amine
CID 143343052

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane?
The IUPAC name of ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane (CID 143344469) is ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane.
What is the SMILES notation for ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane?
The canonical SMILES for ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane is CC.CC.CCC.CN[C@H]1CS(=O)(=O)C2=C1C=CCCC2.[H][H].
What is the InChIKey of ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane?
The InChIKey is VJAWKOTWTRTEFQ-ZWACTXNCSA-N. The full InChI is InChI=1S/C10H15NO2S.C3H8.2C2H6.H2/c1-11-9-7-14(12,13)10-6-4-2-3-5-8(9)10;1-3-2;2*1-2;/h3,5,9,11H,2,4,6-7H2,1H3;3H2,1-2H3;2*1-2H3;1H/t9-;;;;/m0..../s1.
What are the key properties of ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane?
ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane has a molecular weight of 319.56 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-N-methyl-1,1-dioxo-3,6,7,8-tetrahydro-2H-cyclohepta[b]thiophen-3-amine;molecular hydrogen;propane is sourced from PubChem (CID 143344469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).