ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate

C20H18ClN3O5S2 — CID 142783948

IUPACethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate
SMILESCCOC(=O)C(C)OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H18ClN3O5S2/c1-3-28-20(25)12(2)29-10-13-8-16-17(6-7-19(21)23-16)24(13)31(26,27)14-4-5-15-18(9-14)30-11-22-15/h4-9,11-12H,3,10H2,1-2H3
InChIKeyMMPKQKNXVBKOOY-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.00
Rot. Bonds7

About ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate

ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate (PubChem CID 142783948) has the molecular formula C20H18ClN3O5S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate
PubChem CID142783948
Molecular FormulaC20H18ClN3O5S2
Molecular Weight479.97 g/mol
Exact Mass479.04
IUPAC Nameethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate
SMILESCCOC(=O)C(C)OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H18ClN3O5S2/c1-3-28-20(25)12(2)29-10-13-8-16-17(6-7-19(21)23-16)24(13)31(26,27)14-4-5-15-18(9-14)30-11-22-15/h4-9,11-12H,3,10H2,1-2H3
InChIKeyMMPKQKNXVBKOOY-UHFFFAOYSA-N
XLogP4.00
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid
CID 87538291
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538082
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium
CID 163845945
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 146309115
2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87537964
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538442
4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538398
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538725
methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783961
methyl 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoate
CID 142784040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate?
The IUPAC name of ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate (CID 142783948) is ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate.
What is the SMILES notation for ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate?
The canonical SMILES for ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate is CCOC(=O)C(C)OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate?
The InChIKey is MMPKQKNXVBKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2/c1-3-28-20(25)12(2)29-10-13-8-16-17(6-7-19(21)23-16)24(13)31(26,27)14-4-5-15-18(9-14)30-11-22-15/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate?
ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate has a molecular weight of 479.97 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate is sourced from PubChem (CID 142783948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).