2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C24H19ClF2N2O4S — CID 88908757

IUPAC2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(N=O)CC(F)(F)C1
InChIInChI=1S/C24H19ClF2N2O4S/c1-32-19-9-17(6-7-18(19)33-13-23(28-31)11-24(26,27)12-23)29-10-15-8-20(34-21(15)22(29)30)14-2-4-16(25)5-3-14/h2-9H,10-13H2,1H3
InChIKeyRQNADURFPVZCGC-UHFFFAOYSA-N
MW504.94 g/mol
LogP6.55
Rot. Bonds7

About 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 88908757) has the molecular formula C24H19ClF2N2O4S and a molecular weight of 504.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID88908757
Molecular FormulaC24H19ClF2N2O4S
Molecular Weight504.94 g/mol
Exact Mass504.07
IUPAC Name2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(N=O)CC(F)(F)C1
InChIInChI=1S/C24H19ClF2N2O4S/c1-32-19-9-17(6-7-18(19)33-13-23(28-31)11-24(26,27)12-23)29-10-15-8-20(34-21(15)22(29)30)14-2-4-16(25)5-3-14/h2-9H,10-13H2,1H3
InChIKeyRQNADURFPVZCGC-UHFFFAOYSA-N
XLogP6.55
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 88908757) is 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(N=O)CC(F)(F)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is RQNADURFPVZCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4S/c1-32-19-9-17(6-7-18(19)33-13-23(28-31)11-24(26,27)12-23)29-10-15-8-20(34-21(15)22(29)30)14-2-4-16(25)5-3-14/h2-9H,10-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 504.94 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-nitrosocyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 88908757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).