[4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate

C21H22N3O5S- — CID 174819882

IUPAC[4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate
SMILESCC(C)C1Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(CS(=O)[O-])cc2N(C)C1=O
InChIInChI=1S/C21H23N3O5S/c1-11(2)18-21(26)24(4)16-8-12(10-30(27)28)7-14(19(16)29-18)15-9-23(3)20(25)17-13(15)5-6-22-17/h5-9,11,18,22H,10H2,1-4H3,(H,27,28)/p-1
InChIKeyWGLDMVIBRRMMKJ-UHFFFAOYSA-M
MW428.49 g/mol
LogP2.29
Rot. Bonds4

About [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate

[4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate (PubChem CID 174819882) has the molecular formula C21H22N3O5S- and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate.

Molecular Properties

Compound Name[4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate
PubChem CID174819882
Molecular FormulaC21H22N3O5S-
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name[4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate
SMILESCC(C)C1Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(CS(=O)[O-])cc2N(C)C1=O
InChIInChI=1S/C21H23N3O5S/c1-11(2)18-21(26)24(4)16-8-12(10-30(27)28)7-14(19(16)29-18)15-9-23(3)20(25)17-13(15)5-6-22-17/h5-9,11,18,22H,10H2,1-4H3,(H,27,28)/p-1
InChIKeyWGLDMVIBRRMMKJ-UHFFFAOYSA-M
XLogP2.29
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate?
The IUPAC name of [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate (CID 174819882) is [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate.
What is the SMILES notation for [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate?
The canonical SMILES for [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate is CC(C)C1Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(CS(=O)[O-])cc2N(C)C1=O.
What is the InChIKey of [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate?
The InChIKey is WGLDMVIBRRMMKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N3O5S/c1-11(2)18-21(26)24(4)16-8-12(10-30(27)28)7-14(19(16)29-18)15-9-23(3)20(25)17-13(15)5-6-22-17/h5-9,11,18,22H,10H2,1-4H3,(H,27,28)/p-1.
What are the key properties of [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate?
[4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate has a molecular weight of 428.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-6-yl]methanesulfinate is sourced from PubChem (CID 174819882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).