2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C22H20ClN3O4S — CID 45280610

IUPAC2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C22H20ClN3O4S/c1-30-19-7-14(3-5-16(19)25-10-17(27)18(28)11-25)26-9-12-6-20(31-21(12)22(26)29)15-4-2-13(23)8-24-15/h2-8,17-18,27-28H,9-11H2,1H3/t17-,18+
InChIKeyWURCGGAMCKTXTE-HDICACEKSA-N
MW457.94 g/mol
LogP3.17
Rot. Bonds4

About 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45280610) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45280610
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C22H20ClN3O4S/c1-30-19-7-14(3-5-16(19)25-10-17(27)18(28)11-25)26-9-12-6-20(31-21(12)22(26)29)15-4-2-13(23)8-24-15/h2-8,17-18,27-28H,9-11H2,1H3/t17-,18+
InChIKeyWURCGGAMCKTXTE-HDICACEKSA-N
XLogP3.17
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloropyridin-2-yl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280613
2-(5-chloropyridin-2-yl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280660
2-(5-chloro-2-pyridinyl)-5-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 58387750
2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 58387759
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one
CID 45279933
[1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate;hydrochloride
CID 45280096
[1-[4-[2-(5-chloro-2-pyridinyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 45280097
[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
[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
CID 45280099
2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280490
2-(5-chloro-2-pyridinyl)-5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280611
2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280612

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45280610) is 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is WURCGGAMCKTXTE-HDICACEKSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-30-19-7-14(3-5-16(19)25-10-17(27)18(28)11-25)26-9-12-6-20(31-21(12)22(26)29)15-4-2-13(23)8-24-15/h2-8,17-18,27-28H,9-11H2,1H3/t17-,18+.
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 457.94 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-5-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45280610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).