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

C22H19FN4O4S — CID 139580070

IUPAC[(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)[C@H](C)[C@@H](CNC(=O)O)O5)cc(C)cc2n1
InChIInChI=1S/C22H19FN4O4S/c1-9-4-11(18-13(5-9)26-16(30-3)8-24-18)21-27-14-6-12(23)19-17(20(14)32-21)10(2)15(31-19)7-25-22(28)29/h4-6,8,10,15,25H,7H2,1-3H3,(H,28,29)/t10-,15-/m1/s1
InChIKeyAPYATRQZMKYZIO-MEBBXXQBSA-N
MW454.48 g/mol
LogP4.49
Rot. Bonds4

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

[(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid (PubChem CID 139580070) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid
PubChem CID139580070
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name[(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)[C@H](C)[C@@H](CNC(=O)O)O5)cc(C)cc2n1
InChIInChI=1S/C22H19FN4O4S/c1-9-4-11(18-13(5-9)26-16(30-3)8-24-18)21-27-14-6-12(23)19-17(20(14)32-21)10(2)15(31-19)7-25-22(28)29/h4-6,8,10,15,25H,7H2,1-3H3,(H,28,29)/t10-,15-/m1/s1
InChIKeyAPYATRQZMKYZIO-MEBBXXQBSA-N
XLogP4.49
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methoxyethyl N-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate
CID 139580205
2-methylpropyl N-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate
CID 134174723
[(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
[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(5-methoxy-3-pyridinyl)carbamate
CID 139580277
[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate
CID 139579973
ethyl 2-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]acetate
CID 153325099
[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)carbamate
CID 153438850
[(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
CID 155057511
1-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-ol
CID 139508405
[(7R)-2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134175013
2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate
CID 156516442
4-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazole
CID 134174874

Frequently Asked Questions

What is the IUPAC name of [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid?
The IUPAC name of [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid (CID 139580070) is [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid.
What is the SMILES notation for [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid?
The canonical SMILES for [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid is COc1cnc2c(-c3nc4cc(F)c5c(c4s3)[C@H](C)[C@@H](CNC(=O)O)O5)cc(C)cc2n1.
What is the InChIKey of [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid?
The InChIKey is APYATRQZMKYZIO-MEBBXXQBSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-9-4-11(18-13(5-9)26-16(30-3)8-24-18)21-27-14-6-12(23)19-17(20(14)32-21)10(2)15(31-19)7-25-22(28)29/h4-6,8,10,15,25H,7H2,1-3H3,(H,28,29)/t10-,15-/m1/s1.
What are the key properties of [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid?
[(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid has a molecular weight of 454.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-8-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methylcarbamic acid is sourced from PubChem (CID 139580070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).