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

C26H22N6O4S — CID 139580082

IUPAC[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)CC(CN(C(=O)O)c3cnc(C)nc3)O5)cc(C)cc2n1
InChIInChI=1S/C26H22N6O4S/c1-13-6-18(23-20(7-13)30-22(35-3)11-29-23)25-31-19-4-5-21-17(24(19)37-25)8-16(36-21)12-32(26(33)34)15-9-27-14(2)28-10-15/h4-7,9-11,16H,8,12H2,1-3H3,(H,33,34)
InChIKeyFHYWJFAJPPSOBZ-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.81
Rot. Bonds5

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

[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid (PubChem CID 139580082) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid.

Molecular Properties

Compound Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
PubChem CID139580082
Molecular FormulaC26H22N6O4S
Molecular Weight514.57 g/mol
Exact Mass514.14
IUPAC Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)CC(CN(C(=O)O)c3cnc(C)nc3)O5)cc(C)cc2n1
InChIInChI=1S/C26H22N6O4S/c1-13-6-18(23-20(7-13)30-22(35-3)11-29-23)25-31-19-4-5-21-17(24(19)37-25)8-16(36-21)12-32(26(33)34)15-9-27-14(2)28-10-15/h4-7,9-11,16H,8,12H2,1-3H3,(H,33,34)
InChIKeyFHYWJFAJPPSOBZ-UHFFFAOYSA-N
XLogP4.81
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
CID 139580122
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(oxan-4-yl)carbamic acid
CID 139580120
[(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
2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazole
CID 134174328
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpropyl)carbamate
CID 175222598
[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid
CID 155057530
oxolan-3-yl N-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate
CID 139579994
(1R)-1-[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]ethanol
CID 139580079
[4-chloro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(6-methyl-3-pyridinyl)carbamic acid
CID 139579995
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134174859
[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid
CID 155057517
[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134174788

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?
The IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid (CID 139580082) is [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid.
What is the SMILES notation for [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?
The canonical SMILES for [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid is COc1cnc2c(-c3nc4ccc5c(c4s3)CC(CN(C(=O)O)c3cnc(C)nc3)O5)cc(C)cc2n1.
What is the InChIKey of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?
The InChIKey is FHYWJFAJPPSOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S/c1-13-6-18(23-20(7-13)30-22(35-3)11-29-23)25-31-19-4-5-21-17(24(19)37-25)8-16(36-21)12-32(26(33)34)15-9-27-14(2)28-10-15/h4-7,9-11,16H,8,12H2,1-3H3,(H,33,34).
What are the key properties of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid has a molecular weight of 514.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid is sourced from PubChem (CID 139580082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).