[4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate

C25H22ClN3O5S — CID 126662804

IUPAC[4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(N)c2c(COc3cccc(C(=O)N(C)c4ccc(Cl)cc4)c3)csc12
InChIInChI=1S/C25H22ClN3O5S/c1-3-32-25(31)34-20-12-28-23(27)21-16(14-35-22(20)21)13-33-19-6-4-5-15(11-19)24(30)29(2)18-9-7-17(26)8-10-18/h4-12,14H,3,13H2,1-2H3,(H2,27,28)
InChIKeyHSBOGWGIIHZPGN-UHFFFAOYSA-N
MW511.99 g/mol
LogP5.92
Rot. Bonds7

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

[4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate (PubChem CID 126662804) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
PubChem CID126662804
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Name[4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(N)c2c(COc3cccc(C(=O)N(C)c4ccc(Cl)cc4)c3)csc12
InChIInChI=1S/C25H22ClN3O5S/c1-3-32-25(31)34-20-12-28-23(27)21-16(14-35-22(20)21)13-33-19-6-4-5-15(11-19)24(30)29(2)18-9-7-17(26)8-10-18/h4-12,14H,3,13H2,1-2H3,(H2,27,28)
InChIKeyHSBOGWGIIHZPGN-UHFFFAOYSA-N
XLogP5.92
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate with MolForge

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Related Compounds

[4-amino-3-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
CID 126662764
[4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
CID 126662730
[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662747
[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662733
[4-amino-3-[[3-[(2,3-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662805
ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 162100170
ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 86611391
ethyl [3-[[5-[(3-methoxybenzoyl)amino]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate
CID 68570245
ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832967
ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 160618390
2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol
CID 126696413
ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 160746367

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The IUPAC name of [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate (CID 126662804) is [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate.
What is the SMILES notation for [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The canonical SMILES for [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate is CCOC(=O)Oc1cnc(N)c2c(COc3cccc(C(=O)N(C)c4ccc(Cl)cc4)c3)csc12.
What is the InChIKey of [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
The InChIKey is HSBOGWGIIHZPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-3-32-25(31)34-20-12-28-23(27)21-16(14-35-22(20)21)13-33-19-6-4-5-15(11-19)24(30)29(2)18-9-7-17(26)8-10-18/h4-12,14H,3,13H2,1-2H3,(H2,27,28).
What are the key properties of [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate?
[4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate has a molecular weight of 511.99 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[3-[(4-chlorophenyl)-methylcarbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate is sourced from PubChem (CID 126662804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).