2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol

C15H15Cl2NO4S — CID 129253733

IUPAC2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol
SMILESOCCc1ccc(Cl)nc1C(O)c1cc(C2OCCO2)sc1Cl
InChIInChI=1S/C15H15Cl2NO4S/c16-11-2-1-8(3-4-19)12(18-11)13(20)9-7-10(23-14(9)17)15-21-5-6-22-15/h1-2,7,13,15,19-20H,3-6H2
InChIKeyQCCPXTOQDHEEOR-UHFFFAOYSA-N
MW376.26 g/mol
LogP3.11
Rot. Bonds5

About 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol

2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol (PubChem CID 129253733) has the molecular formula C15H15Cl2NO4S and a molecular weight of 376.26 g/mol. Its IUPAC name is 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol
PubChem CID129253733
Molecular FormulaC15H15Cl2NO4S
Molecular Weight376.26 g/mol
Exact Mass375.01
IUPAC Name2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol
SMILESOCCc1ccc(Cl)nc1C(O)c1cc(C2OCCO2)sc1Cl
InChIInChI=1S/C15H15Cl2NO4S/c16-11-2-1-8(3-4-19)12(18-11)13(20)9-7-10(23-14(9)17)15-21-5-6-22-15/h1-2,7,13,15,19-20H,3-6H2
InChIKeyQCCPXTOQDHEEOR-UHFFFAOYSA-N
XLogP3.11
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol?
The IUPAC name of 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol (CID 129253733) is 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol.
What is the SMILES notation for 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol?
The canonical SMILES for 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol is OCCc1ccc(Cl)nc1C(O)c1cc(C2OCCO2)sc1Cl.
What is the InChIKey of 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol?
The InChIKey is QCCPXTOQDHEEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO4S/c16-11-2-1-8(3-4-19)12(18-11)13(20)9-7-10(23-14(9)17)15-21-5-6-22-15/h1-2,7,13,15,19-20H,3-6H2.
What are the key properties of 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol?
2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol has a molecular weight of 376.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 129253733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).