N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine

C15H25NO2S2 — CID 115848086

IUPACN-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H25NO2S2/c1-3-16-13(9-10-20(2,17)18)15-11-12-7-5-4-6-8-14(12)19-15/h11,13,16H,3-10H2,1-2H3
InChIKeyQQGBJJSBFXFVOE-UHFFFAOYSA-N
MW315.50 g/mol
LogP3.10
Rot. Bonds6

About N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine

N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine (PubChem CID 115848086) has the molecular formula C15H25NO2S2 and a molecular weight of 315.50 g/mol. Its IUPAC name is N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine
PubChem CID115848086
Molecular FormulaC15H25NO2S2
Molecular Weight315.50 g/mol
Exact Mass315.13
IUPAC NameN-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H25NO2S2/c1-3-16-13(9-10-20(2,17)18)15-11-12-7-5-4-6-8-14(12)19-15/h11,13,16H,3-10H2,1-2H3
InChIKeyQQGBJJSBFXFVOE-UHFFFAOYSA-N
XLogP3.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)butan-1-amine
CID 115781972
N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
CID 115820921
N-ethyl-4-methoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
CID 105054975
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyldecan-1-amine
CID 115831829
N-ethyl-3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexan-1-amine
CID 115845515
2-cyclopentyl-N-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 115847120
N-propyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentan-1-amine
CID 115832731
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024304
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-ethylphenyl)ethanamine
CID 115803851
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-4-phenylbutan-1-amine
CID 115849649
N-ethyl-3-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
CID 104993689
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylbut-3-en-1-amine
CID 115815173

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine?
The IUPAC name of N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine (CID 115848086) is N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine?
The canonical SMILES for N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine is CCNC(CCS(C)(=O)=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine?
The InChIKey is QQGBJJSBFXFVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S2/c1-3-16-13(9-10-20(2,17)18)15-11-12-7-5-4-6-8-14(12)19-15/h11,13,16H,3-10H2,1-2H3.
What are the key properties of N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine?
N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine has a molecular weight of 315.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine is sourced from PubChem (CID 115848086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).