(2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol

C9H14BrNO3S — CID 99963476

IUPAC(2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol
SMILESCOc1sc(CNC[C@H](O)CO)cc1Br
InChIInChI=1S/C9H14BrNO3S/c1-14-9-8(10)2-7(15-9)4-11-3-6(13)5-12/h2,6,11-13H,3-5H2,1H3/t6-/m0/s1
InChIKeyFQVUUGVJCPBART-LURJTMIESA-N
MW296.19 g/mol
LogP0.96
Rot. Bonds6

About (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol

(2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol (PubChem CID 99963476) has the molecular formula C9H14BrNO3S and a molecular weight of 296.19 g/mol. Its IUPAC name is (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol
PubChem CID99963476
Molecular FormulaC9H14BrNO3S
Molecular Weight296.19 g/mol
Exact Mass294.99
IUPAC Name(2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol
SMILESCOc1sc(CNC[C@H](O)CO)cc1Br
InChIInChI=1S/C9H14BrNO3S/c1-14-9-8(10)2-7(15-9)4-11-3-6(13)5-12/h2,6,11-13H,3-5H2,1H3/t6-/m0/s1
InChIKeyFQVUUGVJCPBART-LURJTMIESA-N
XLogP0.96
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol (CID 99963476) is (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol is COc1sc(CNC[C@H](O)CO)cc1Br.
What is the InChIKey of (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol?
The InChIKey is FQVUUGVJCPBART-LURJTMIESA-N. The full InChI is InChI=1S/C9H14BrNO3S/c1-14-9-8(10)2-7(15-9)4-11-3-6(13)5-12/h2,6,11-13H,3-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol?
(2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol has a molecular weight of 296.19 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 99963476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).