2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol

C12H14ClNO2S — CID 65315393

IUPAC2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C12H14ClNO2S/c13-12-9-3-1-2-4-10(9)17-11(12)5-14-8(6-15)7-16/h1-4,8,14-16H,5-7H2
InChIKeyJCHWQJHKCKCXLM-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.00
Rot. Bonds5

About 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol

2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol (PubChem CID 65315393) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
PubChem CID65315393
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C12H14ClNO2S/c13-12-9-3-1-2-4-10(9)17-11(12)5-14-8(6-15)7-16/h1-4,8,14-16H,5-7H2
InChIKeyJCHWQJHKCKCXLM-UHFFFAOYSA-N
XLogP2.00
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494556
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
N-[(3-chloro-1-benzothiophen-2-yl)methyl]hexan-2-amine
CID 63477967
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-propylpropanamide
CID 60664128
1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78978147
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 63455663
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680127
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol (CID 65315393) is 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol is OCC(CO)NCc1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol?
The InChIKey is JCHWQJHKCKCXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c13-12-9-3-1-2-4-10(9)17-11(12)5-14-8(6-15)7-16/h1-4,8,14-16H,5-7H2.
What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol?
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol has a molecular weight of 271.77 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 65315393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).