ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane

C24H25ClN2O4S2 — CID 143425758

IUPACethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cc(C)cc(OCc4ccc(Cl)s4)c3)csc12
InChIInChI=1S/C23H21ClN2O4S2.CH4/c1-3-28-23(27)18-9-26-22(25)20-14(12-31-21(18)20)10-29-15-6-13(2)7-16(8-15)30-11-17-4-5-19(24)32-17;/h4-9,12H,3,10-11H2,1-2H3,(H2,25,26);1H4
InChIKeyZCJHRGFKSKBYHU-UHFFFAOYSA-N
MW505.06 g/mol
LogP6.87
Rot. Bonds8

About ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane

ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (PubChem CID 143425758) has the molecular formula C24H25ClN2O4S2 and a molecular weight of 505.06 g/mol. Its IUPAC name is ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
PubChem CID143425758
Molecular FormulaC24H25ClN2O4S2
Molecular Weight505.06 g/mol
Exact Mass504.09
IUPAC Nameethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cc(C)cc(OCc4ccc(Cl)s4)c3)csc12
InChIInChI=1S/C23H21ClN2O4S2.CH4/c1-3-28-23(27)18-9-26-22(25)20-14(12-31-21(18)20)10-29-15-6-13(2)7-16(8-15)30-11-17-4-5-19(24)32-17;/h4-9,12H,3,10-11H2,1-2H3,(H2,25,26);1H4
InChIKeyZCJHRGFKSKBYHU-UHFFFAOYSA-N
XLogP6.87
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The IUPAC name of ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (CID 143425758) is ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.
What is the SMILES notation for ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The canonical SMILES for ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is C.CCOC(=O)c1cnc(N)c2c(COc3cc(C)cc(OCc4ccc(Cl)s4)c3)csc12.
What is the InChIKey of ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The InChIKey is ZCJHRGFKSKBYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S2.CH4/c1-3-28-23(27)18-9-26-22(25)20-14(12-31-21(18)20)10-29-15-6-13(2)7-16(8-15)30-11-17-4-5-19(24)32-17;/h4-9,12H,3,10-11H2,1-2H3,(H2,25,26);1H4.
What are the key properties of ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane has a molecular weight of 505.06 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is sourced from PubChem (CID 143425758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).