[4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate

C22H19ClN2O5S2 — CID 126662730

IUPAC[4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(N)c2c(COc3cccc(OCc4ccc(Cl)s4)c3)csc12
InChIInChI=1S/C22H19ClN2O5S2/c1-2-27-22(26)30-17-9-25-21(24)19-13(12-31-20(17)19)10-28-14-4-3-5-15(8-14)29-11-16-6-7-18(23)32-16/h3-9,12H,2,10-11H2,1H3,(H2,24,25)
InChIKeyQISJPRGYNMKLEX-UHFFFAOYSA-N
MW490.99 g/mol
LogP6.29
Rot. Bonds8

About [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate

[4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate (PubChem CID 126662730) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
PubChem CID126662730
Molecular FormulaC22H19ClN2O5S2
Molecular Weight490.99 g/mol
Exact Mass490.04
IUPAC Name[4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(N)c2c(COc3cccc(OCc4ccc(Cl)s4)c3)csc12
InChIInChI=1S/C22H19ClN2O5S2/c1-2-27-22(26)30-17-9-25-21(24)19-13(12-31-20(17)19)10-28-14-4-3-5-15(8-14)29-11-16-6-7-18(23)32-16/h3-9,12H,2,10-11H2,1H3,(H2,24,25)
InChIKeyQISJPRGYNMKLEX-UHFFFAOYSA-N
XLogP6.29
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The IUPAC name of [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate (CID 126662730) is [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate.
What is the SMILES notation for [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The canonical SMILES for [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate is CCOC(=O)Oc1cnc(N)c2c(COc3cccc(OCc4ccc(Cl)s4)c3)csc12.
What is the InChIKey of [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The InChIKey is QISJPRGYNMKLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c1-2-27-22(26)30-17-9-25-21(24)19-13(12-31-20(17)19)10-28-14-4-3-5-15(8-14)29-11-16-6-7-18(23)32-16/h3-9,12H,2,10-11H2,1H3,(H2,24,25).
What are the key properties of [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
[4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate has a molecular weight of 490.99 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate is sourced from PubChem (CID 126662730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).