2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one

C22H18ClF3N2O3S — CID 58387759

IUPAC2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)C(F)(F)F
InChIInChI=1S/C22H18ClF3N2O3S/c1-12(22(24,25)26)11-31-17-6-4-15(8-18(17)30-2)28-10-13-7-19(32-20(13)21(28)29)16-5-3-14(23)9-27-16/h3-9,12H,10-11H2,1-2H3
InChIKeyUOFUOBIUGUFAEJ-UHFFFAOYSA-N
MW482.91 g/mol
LogP6.21
Rot. Bonds6

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

2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 58387759) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID58387759
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)C(F)(F)F
InChIInChI=1S/C22H18ClF3N2O3S/c1-12(22(24,25)26)11-31-17-6-4-15(8-18(17)30-2)28-10-13-7-19(32-20(13)21(28)29)16-5-3-14(23)9-27-16/h3-9,12H,10-11H2,1-2H3
InChIKeyUOFUOBIUGUFAEJ-UHFFFAOYSA-N
XLogP6.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 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) is 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(C)C(F)(F)F.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is UOFUOBIUGUFAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c1-12(22(24,25)26)11-31-17-6-4-15(8-18(17)30-2)28-10-13-7-19(32-20(13)21(28)29)16-5-3-14(23)9-27-16/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 482.91 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-methylpropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 58387759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).