thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

C21H19ClN2O4S — CID 19022198

IUPACthiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILESCC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OC1CCSC1
InChIInChI=1S/C21H19ClN2O4S/c1-13(21(25)28-17-8-9-29-12-17)26-15-3-5-16(6-4-15)27-20-11-23-19-10-14(22)2-7-18(19)24-20/h2-7,10-11,13,17H,8-9,12H2,1H3
InChIKeyCPCMSFDSNOOKEQ-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.89
Rot. Bonds6

About thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate (PubChem CID 19022198) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate.

Molecular Properties

Compound Namethiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
PubChem CID19022198
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Namethiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILESCC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OC1CCSC1
InChIInChI=1S/C21H19ClN2O4S/c1-13(21(25)28-17-8-9-29-12-17)26-15-3-5-16(6-4-15)27-20-11-23-19-10-14(22)2-7-18(19)24-20/h2-7,10-11,13,17H,8-9,12H2,1H3
InChIKeyCPCMSFDSNOOKEQ-UHFFFAOYSA-N
XLogP4.89
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The IUPAC name of thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate (CID 19022198) is thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate.
What is the SMILES notation for thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The canonical SMILES for thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate is CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OC1CCSC1.
What is the InChIKey of thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
The InChIKey is CPCMSFDSNOOKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-13(21(25)28-17-8-9-29-12-17)26-15-3-5-16(6-4-15)27-20-11-23-19-10-14(22)2-7-18(19)24-20/h2-7,10-11,13,17H,8-9,12H2,1H3.
What are the key properties of thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate?
thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate has a molecular weight of 430.91 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate is sourced from PubChem (CID 19022198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).