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

C24H20ClF2NO4S — CID 45280436

IUPAC2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(O)CC(F)(F)C1
InChIInChI=1S/C24H20ClF2NO4S/c1-31-19-9-17(6-7-18(19)32-13-23(30)11-24(26,27)12-23)28-10-15-8-20(33-21(15)22(28)29)14-2-4-16(25)5-3-14/h2-9,30H,10-13H2,1H3
InChIKeyNQYFHKBPAVFGLD-UHFFFAOYSA-N
MW491.94 g/mol
LogP5.78
Rot. Bonds6

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

2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45280436) has the molecular formula C24H20ClF2NO4S and a molecular weight of 491.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45280436
Molecular FormulaC24H20ClF2NO4S
Molecular Weight491.94 g/mol
Exact Mass491.08
IUPAC Name2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(O)CC(F)(F)C1
InChIInChI=1S/C24H20ClF2NO4S/c1-31-19-9-17(6-7-18(19)32-13-23(30)11-24(26,27)12-23)28-10-15-8-20(33-21(15)22(28)29)14-2-4-16(25)5-3-14/h2-9,30H,10-13H2,1H3
InChIKeyNQYFHKBPAVFGLD-UHFFFAOYSA-N
XLogP5.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45280436) is 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)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-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(O)CC(F)(F)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is NQYFHKBPAVFGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO4S/c1-31-19-9-17(6-7-18(19)32-13-23(30)11-24(26,27)12-23)28-10-15-8-20(33-21(15)22(28)29)14-2-4-16(25)5-3-14/h2-9,30H,10-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 491.94 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45280436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).