1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one

C16H18ClNO3S — CID 110180211

IUPAC1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
SMILESCC(NCCC(=O)c1ccc(Cl)s1)C(O)c1ccc(O)cc1
InChIInChI=1S/C16H18ClNO3S/c1-10(16(21)11-2-4-12(19)5-3-11)18-9-8-13(20)14-6-7-15(17)22-14/h2-7,10,16,18-19,21H,8-9H2,1H3
InChIKeyNASBXXHDPHUFAA-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.39
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one

1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one (PubChem CID 110180211) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
PubChem CID110180211
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
SMILESCC(NCCC(=O)c1ccc(Cl)s1)C(O)c1ccc(O)cc1
InChIInChI=1S/C16H18ClNO3S/c1-10(16(21)11-2-4-12(19)5-3-11)18-9-8-13(20)14-6-7-15(17)22-14/h2-7,10,16,18-19,21H,8-9H2,1H3
InChIKeyNASBXXHDPHUFAA-UHFFFAOYSA-N
XLogP3.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one (CID 110180211) is 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one is CC(NCCC(=O)c1ccc(Cl)s1)C(O)c1ccc(O)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
The InChIKey is NASBXXHDPHUFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-10(16(21)11-2-4-12(19)5-3-11)18-9-8-13(20)14-6-7-15(17)22-14/h2-7,10,16,18-19,21H,8-9H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one?
1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one has a molecular weight of 339.84 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one is sourced from PubChem (CID 110180211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).