1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol

C16H21NO2S2 — CID 62840998

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(CNC1CCCc2sccc21)COCc1cccs1
InChIInChI=1S/C16H21NO2S2/c18-12(10-19-11-13-3-2-7-20-13)9-17-15-4-1-5-16-14(15)6-8-21-16/h2-3,6-8,12,15,17-18H,1,4-5,9-11H2
InChIKeyJKQXKBOPBQLRRY-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.35
Rot. Bonds7

About 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 62840998) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID62840998
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(CNC1CCCc2sccc21)COCc1cccs1
InChIInChI=1S/C16H21NO2S2/c18-12(10-19-11-13-3-2-7-20-13)9-17-15-4-1-5-16-14(15)6-8-21-16/h2-3,6-8,12,15,17-18H,1,4-5,9-11H2
InChIKeyJKQXKBOPBQLRRY-UHFFFAOYSA-N
XLogP3.35
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
CID 62840143
1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
CID 107262780
1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 80721044
4-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cyclohexan-1-ol
CID 106133162
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61207416
N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842653
1-(oxan-2-ylmethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 55014565
1-(morpholin-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 83021271
1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol
CID 65123112
1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60634710
1-(2,2-dimethylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61167409
1-[2-(furan-2-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 54907292

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 62840998) is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol is OC(CNC1CCCc2sccc21)COCc1cccs1.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is JKQXKBOPBQLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c18-12(10-19-11-13-3-2-7-20-13)9-17-15-4-1-5-16-14(15)6-8-21-16/h2-3,6-8,12,15,17-18H,1,4-5,9-11H2.
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 323.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 62840998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).