[(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C23H18F4N4O4S — CID 175222594

IUPAC[(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](COC(=O)NCC(F)(F)F)O5)cc(C)cc2n1
InChIInChI=1S/C23H18F4N4O4S/c1-10-3-12(18-15(4-10)30-17(33-2)7-28-18)21-31-16-6-14(24)19-13(20(16)36-21)5-11(35-19)8-34-22(32)29-9-23(25,26)27/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,29,32)/t11-/m0/s1
InChIKeyJKAKLESNKUYWAB-NSHDSACASA-N
MW522.48 g/mol
LogP4.95
Rot. Bonds5

About [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 175222594) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID175222594
Molecular FormulaC23H18F4N4O4S
Molecular Weight522.48 g/mol
Exact Mass522.10
IUPAC Name[(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](COC(=O)NCC(F)(F)F)O5)cc(C)cc2n1
InChIInChI=1S/C23H18F4N4O4S/c1-10-3-12(18-15(4-10)30-17(33-2)7-28-18)21-31-16-6-14(24)19-13(20(16)36-21)5-11(35-19)8-34-22(32)29-9-23(25,26)27/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,29,32)/t11-/m0/s1
InChIKeyJKAKLESNKUYWAB-NSHDSACASA-N
XLogP4.95
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Related Compounds

US10730868, Ex. No. 66
CID 134182432
US10730868, Ex. No. 73
CID 134182541
US10730868, Ex. No. 6
CID 139548257
US10730868, Ex. No. 23
CID 134182074
US10730868, Ex. No. 89
CID 134182084
US10730868, Ex. No. 33
CID 134182285
US10730868, Ex. No. 24
CID 134182289
US10730868, Ex. No. 25
CID 134182290
Rac-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-6-((trans-2-methoxycyclopentyl) oxy)benzo[d]thiazole
CID 134182295
Rac-cis-2-((5-fluoro-2-(7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy)cyclopentyl pyridin-3-ylcarbamate
CID 134182301
Rac-trans-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy)cyclohexyl (6-methoxypyridin-3-yl)carbamate
CID 134182309
Rac-trans-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy)cyclopentanol
CID 134182420

Frequently Asked Questions

What is the IUPAC name of [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 175222594) is [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](COC(=O)NCC(F)(F)F)O5)cc(C)cc2n1.
What is the InChIKey of [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is JKAKLESNKUYWAB-NSHDSACASA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-10-3-12(18-15(4-10)30-17(33-2)7-28-18)21-31-16-6-14(24)19-13(20(16)36-21)5-11(35-19)8-34-22(32)29-9-23(25,26)27/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,29,32)/t11-/m0/s1.
What are the key properties of [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 522.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 175222594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).