[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate

C26H23ClF2N2O5S — CID 45280048

IUPAC[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1
InChIInChI=1S/C26H23ClF2N2O5S/c1-34-20-9-18(6-7-19(20)35-14-25(36-22(32)10-30)12-26(28,29)13-25)31-11-16-8-21(37-23(16)24(31)33)15-2-4-17(27)5-3-15/h2-9H,10-14,30H2,1H3
InChIKeyRGPLVZGGLDSUAI-UHFFFAOYSA-N
MW549.00 g/mol
LogP5.29
Rot. Bonds8

About [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate

[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate (PubChem CID 45280048) has the molecular formula C26H23ClF2N2O5S and a molecular weight of 549.00 g/mol. Its IUPAC name is [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate.

Molecular Properties

Compound Name[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
PubChem CID45280048
Molecular FormulaC26H23ClF2N2O5S
Molecular Weight549.00 g/mol
Exact Mass548.10
IUPAC Name[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1
InChIInChI=1S/C26H23ClF2N2O5S/c1-34-20-9-18(6-7-19(20)35-14-25(36-22(32)10-30)12-26(28,29)13-25)31-11-16-8-21(37-23(16)24(31)33)15-2-4-17(27)5-3-15/h2-9H,10-14,30H2,1H3
InChIKeyRGPLVZGGLDSUAI-UHFFFAOYSA-N
XLogP5.29
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.00
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 58387713
chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 143973800
2-(4-chlorophenyl)-5-[4-[(2R)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280555
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-(4-methylphenyl)-4H-thieno[2,3-c]pyrrol-6-one
CID 58387772
[(2S)-1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] (2S)-2-(chloroamino)-3-methylbutanoate
CID 88910191
2-(4-chlorophenyl)-5-[4-[(3R,4R)-3,4-dihydroxy-1-methylcyclopentyl]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 163957337
2-(4-chlorophenyl)-5-[4-[3-[ethyl-(1-hydroxy-3-methylbutylidene)-λ4-sulfanyl]propoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 143973814
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46189853
2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 143973770
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
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one;hydrochloride
CID 24803249
[2-methoxy-4-[2-(4-methoxyphenyl)-7-oxo-4,5-dihydrothieno[2,3-c]pyridin-6-yl]phenyl] trifluoromethanesulfonate
CID 86629206

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
The IUPAC name of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate (CID 45280048) is [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate.
What is the SMILES notation for [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
The canonical SMILES for [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate is COc1cc(N2Cc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1.
What is the InChIKey of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
The InChIKey is RGPLVZGGLDSUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N2O5S/c1-34-20-9-18(6-7-19(20)35-14-25(36-22(32)10-30)12-26(28,29)13-25)31-11-16-8-21(37-23(16)24(31)33)15-2-4-17(27)5-3-15/h2-9H,10-14,30H2,1H3.
What are the key properties of [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate has a molecular weight of 549.00 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate is sourced from PubChem (CID 45280048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).