[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

C27H22ClN5O5S — CID 139579995

IUPAC[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
SMILESCOc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)CC(CN(C(=O)O)c3ccc(C)nc3)O5)cc(CO)cc2n1
InChIInChI=1S/C27H22ClN5O5S/c1-13-3-4-15(9-29-13)33(27(35)36)11-16-7-17-21(38-16)8-19(28)24-25(17)39-26(32-24)18-5-14(12-34)6-20-23(18)30-10-22(31-20)37-2/h3-6,8-10,16,34H,7,11-12H2,1-2H3,(H,35,36)
InChIKeyWLLDPFLGPRABCF-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.25
Rot. Bonds6

About [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

[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 (PubChem CID 139579995) has the molecular formula C27H22ClN5O5S and a molecular weight of 564.02 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139579995
Molecular FormulaC27H22ClN5O5S
Molecular Weight564.02 g/mol
Exact Mass563.10
IUPAC Name[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
SMILESCOc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)CC(CN(C(=O)O)c3ccc(C)nc3)O5)cc(CO)cc2n1
InChIInChI=1S/C27H22ClN5O5S/c1-13-3-4-15(9-29-13)33(27(35)36)11-16-7-17-21(38-16)8-19(28)24-25(17)39-26(32-24)18-5-14(12-34)6-20-23(18)30-10-22(31-20)37-2/h3-6,8-10,16,34H,7,11-12H2,1-2H3,(H,35,36)
InChIKeyWLLDPFLGPRABCF-UHFFFAOYSA-N
XLogP5.25
TPSA130.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)CC(CN(C(=O)O)c3ccc(C)nc3)O5)cc(CO)cc2n1.
What is the InChIKey of [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?
The InChIKey is WLLDPFLGPRABCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O5S/c1-13-3-4-15(9-29-13)33(27(35)36)11-16-7-17-21(38-16)8-19(28)24-25(17)39-26(32-24)18-5-14(12-34)6-20-23(18)30-10-22(31-20)37-2/h3-6,8-10,16,34H,7,11-12H2,1-2H3,(H,35,36).
What are the key properties of [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?
[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 has a molecular weight of 564.02 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139579995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).