2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C22H21ClN2O4S — CID 45280611

IUPAC2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H21ClN2O4S/c1-22(2,27)12-29-17-7-5-15(9-18(17)28-3)25-11-13-8-19(30-20(13)21(25)26)16-6-4-14(23)10-24-16/h4-10,27H,11-12H2,1-3H3
InChIKeyRGOMAPDGMHXKPO-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.78
Rot. Bonds6

About 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45280611) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45280611
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H21ClN2O4S/c1-22(2,27)12-29-17-7-5-15(9-18(17)28-3)25-11-13-8-19(30-20(13)21(25)26)16-6-4-14(23)10-24-16/h4-10,27H,11-12H2,1-3H3
InChIKeyRGOMAPDGMHXKPO-UHFFFAOYSA-N
XLogP4.78
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45280611) is 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is RGOMAPDGMHXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-22(2,27)12-29-17-7-5-15(9-18(17)28-3)25-11-13-8-19(30-20(13)21(25)26)16-6-4-14(23)10-24-16/h4-10,27H,11-12H2,1-3H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 444.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45280611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).