3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol

C13H20BrNO2S — CID 114151388

IUPAC3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H20BrNO2S/c1-17-8-9(5-6-16)15-11-3-2-4-12-10(11)7-13(14)18-12/h7,9,11,15-16H,2-6,8H2,1H3
InChIKeyQRELSBOVDWPXEV-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.88
Rot. Bonds6

About 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol (PubChem CID 114151388) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
PubChem CID114151388
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H20BrNO2S/c1-17-8-9(5-6-16)15-11-3-2-4-12-10(11)7-13(14)18-12/h7,9,11,15-16H,2-6,8H2,1H3
InChIKeyQRELSBOVDWPXEV-UHFFFAOYSA-N
XLogP2.88
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-methoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103785508
2-bromo-N-octan-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106023399
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
CID 82690364
4-methoxy-3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-1-ol
CID 103785509
(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 104868746
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pentanenitrile
CID 82690628
4-methoxy-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butan-1-ol
CID 103785520
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
CID 103785521
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
2-chloro-N-(1-methoxybutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252708
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010853
4-methoxy-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 114210469

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol (CID 114151388) is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol is COCC(CCO)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol?
The InChIKey is QRELSBOVDWPXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-17-8-9(5-6-16)15-11-3-2-4-12-10(11)7-13(14)18-12/h7,9,11,15-16H,2-6,8H2,1H3.
What are the key properties of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol?
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol has a molecular weight of 334.28 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 114151388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).