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

C21H16ClF3N2O4S — CID 45280660

IUPAC2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C21H16ClF3N2O4S/c1-30-16-7-13(3-5-15(16)31-10-18(28)21(23,24)25)27-9-11-6-17(32-19(11)20(27)29)14-4-2-12(22)8-26-14/h2-8,18,28H,9-10H2,1H3
InChIKeyPHPRWRIEFMQMLL-UHFFFAOYSA-N
MW484.88 g/mol
LogP4.93
Rot. Bonds6

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

2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45280660) has the molecular formula C21H16ClF3N2O4S and a molecular weight of 484.88 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)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-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45280660
Molecular FormulaC21H16ClF3N2O4S
Molecular Weight484.88 g/mol
Exact Mass484.05
IUPAC Name2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(O)C(F)(F)F
InChIInChI=1S/C21H16ClF3N2O4S/c1-30-16-7-13(3-5-15(16)31-10-18(28)21(23,24)25)27-9-11-6-17(32-19(11)20(27)29)14-4-2-12(22)8-26-14/h2-8,18,28H,9-10H2,1H3
InChIKeyPHPRWRIEFMQMLL-UHFFFAOYSA-N
XLogP4.93
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 54.93
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-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)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-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45280660) is 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)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-hydroxypropoxy)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-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OCC(O)C(F)(F)F.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is PHPRWRIEFMQMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4S/c1-30-16-7-13(3-5-15(16)31-10-18(28)21(23,24)25)27-9-11-6-17(32-19(11)20(27)29)14-4-2-12(22)8-26-14/h2-8,18,28H,9-10H2,1H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(5-chloro-2-pyridinyl)-5-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 484.88 g/mol, XLogP of 4.93, 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-[3-methoxy-4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45280660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).