1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol

C24H18ClFN2O4S — CID 91276740

IUPAC1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol
SMILESCOc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(F)c(OC)ccc4c23)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-31-13-5-3-12(4-6-13)19-20-14-7-8-16(32-2)22(26)23(14)33-24(20)27-15(21(19)25)11-28-17(29)9-10-18(28)30/h3-10,29-30H,11H2,1-2H3
InChIKeyLSHHWOOXDMQXQW-UHFFFAOYSA-N
MW484.94 g/mol
LogP6.19
Rot. Bonds5

About 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol

1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol (PubChem CID 91276740) has the molecular formula C24H18ClFN2O4S and a molecular weight of 484.94 g/mol. Its IUPAC name is 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol
PubChem CID91276740
Molecular FormulaC24H18ClFN2O4S
Molecular Weight484.94 g/mol
Exact Mass484.07
IUPAC Name1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol
SMILESCOc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(F)c(OC)ccc4c23)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-31-13-5-3-12(4-6-13)19-20-14-7-8-16(32-2)22(26)23(14)33-24(20)27-15(21(19)25)11-28-17(29)9-10-18(28)30/h3-10,29-30H,11H2,1-2H3
InChIKeyLSHHWOOXDMQXQW-UHFFFAOYSA-N
XLogP6.19
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol with MolForge

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Related Compounds

3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one
CID 90950589
(7S)-3-chloro-2-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
CID 90739758
4,6-difluoro-3,7-dimethoxydibenzothiophene;ethane
CID 159323591
4,6-difluoro-7-methoxydibenzothiophen-3-ol
CID 131993041
3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 139899576
(7R)-3-chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
CID 59744324
12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
CID 54556424
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
CID 163210794
1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one
CID 22452753
2-(2,3-difluoro-4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]imidazole
CID 56863534
1,5-dichloro-2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 22048158

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol (CID 91276740) is 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol is COc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(F)c(OC)ccc4c23)cc1.
What is the InChIKey of 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol?
The InChIKey is LSHHWOOXDMQXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S/c1-31-13-5-3-12(4-6-13)19-20-14-7-8-16(32-2)22(26)23(14)33-24(20)27-15(21(19)25)11-28-17(29)9-10-18(28)30/h3-10,29-30H,11H2,1-2H3.
What are the key properties of 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol?
1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol has a molecular weight of 484.94 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 91276740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).