3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one

C11H16ClNO3S — CID 46232019

IUPAC3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESO=C(CCN(CCO)CCO)c1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO3S/c12-11-2-1-10(17-11)9(16)3-4-13(5-7-14)6-8-15/h1-2,14-15H,3-8H2
InChIKeyVGIADEYDEXJNOA-UHFFFAOYSA-N
MW277.77 g/mol
LogP1.26
Rot. Bonds8

About 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one

3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one (PubChem CID 46232019) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
PubChem CID46232019
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESO=C(CCN(CCO)CCO)c1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO3S/c12-11-2-1-10(17-11)9(16)3-4-13(5-7-14)6-8-15/h1-2,14-15H,3-8H2
InChIKeyVGIADEYDEXJNOA-UHFFFAOYSA-N
XLogP1.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one (CID 46232019) is 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one is O=C(CCN(CCO)CCO)c1ccc(Cl)s1.
What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
The InChIKey is VGIADEYDEXJNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c12-11-2-1-10(17-11)9(16)3-4-13(5-7-14)6-8-15/h1-2,14-15H,3-8H2.
What are the key properties of 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one?
3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one has a molecular weight of 277.77 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 46232019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).