[3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride

C24H25Cl2N3O6S — CID 45280098

IUPAC[3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(O)COC(=O)CN.Cl
InChIInChI=1S/C24H24ClN3O6S.ClH/c1-24(31,13-34-21(29)9-26)12-33-18-6-4-16(8-19(18)32-2)28-11-14-7-20(35-22(14)23(28)30)17-5-3-15(25)10-27-17;/h3-8,10,31H,9,11-13,26H2,1-2H3;1H
InChIKeyYWVPGSFWHJUFOT-UHFFFAOYSA-N
MW554.45 g/mol
LogP3.69
Rot. Bonds9

About [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride

[3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride (PubChem CID 45280098) has the molecular formula C24H25Cl2N3O6S and a molecular weight of 554.45 g/mol. Its IUPAC name is [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride
PubChem CID45280098
Molecular FormulaC24H25Cl2N3O6S
Molecular Weight554.45 g/mol
Exact Mass553.08
IUPAC Name[3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(O)COC(=O)CN.Cl
InChIInChI=1S/C24H24ClN3O6S.ClH/c1-24(31,13-34-21(29)9-26)12-33-18-6-4-16(8-19(18)32-2)28-11-14-7-20(35-22(14)23(28)30)17-5-3-15(25)10-27-17;/h3-8,10,31H,9,11-13,26H2,1-2H3;1H
InChIKeyYWVPGSFWHJUFOT-UHFFFAOYSA-N
XLogP3.69
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride?
The IUPAC name of [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride (CID 45280098) is [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride.
What is the SMILES notation for [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride?
The canonical SMILES for [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(O)COC(=O)CN.Cl.
What is the InChIKey of [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride?
The InChIKey is YWVPGSFWHJUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O6S.ClH/c1-24(31,13-34-21(29)9-26)12-33-18-6-4-16(8-19(18)32-2)28-11-14-7-20(35-22(14)23(28)30)17-5-3-15(25)10-27-17;/h3-8,10,31H,9,11-13,26H2,1-2H3;1H.
What are the key properties of [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride?
[3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride has a molecular weight of 554.45 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropyl] 2-aminoacetate;hydrochloride is sourced from PubChem (CID 45280098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).