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

C22H24N3O5S- — CID 135367954

IUPAC2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate
SMILESCC(C)C1Oc2c(cc(C(C)(C)S(=O)[O-])cc2-c2cn(C)c(=O)c3[nH]ccc23)NC1=O
InChIInChI=1S/C22H25N3O5S/c1-11(2)18-20(26)24-16-9-12(22(3,4)31(28)29)8-14(19(16)30-18)15-10-25(5)21(27)17-13(15)6-7-23-17/h6-11,18,23H,1-5H3,(H,24,26)(H,28,29)/p-1
InChIKeyIEIYHXLWFDEJHQ-UHFFFAOYSA-M
MW442.52 g/mol
LogP3.00
Rot. Bonds4

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

2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate (PubChem CID 135367954) has the molecular formula C22H24N3O5S- and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate.

Molecular Properties

Compound Name2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate
PubChem CID135367954
Molecular FormulaC22H24N3O5S-
Molecular Weight442.52 g/mol
Exact Mass442.14
IUPAC Name2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate
SMILESCC(C)C1Oc2c(cc(C(C)(C)S(=O)[O-])cc2-c2cn(C)c(=O)c3[nH]ccc23)NC1=O
InChIInChI=1S/C22H25N3O5S/c1-11(2)18-20(26)24-16-9-12(22(3,4)31(28)29)8-14(19(16)30-18)15-10-25(5)21(27)17-13(15)6-7-23-17/h6-11,18,23H,1-5H3,(H,24,26)(H,28,29)/p-1
InChIKeyIEIYHXLWFDEJHQ-UHFFFAOYSA-M
XLogP3.00
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
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 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate?
The IUPAC name of 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate (CID 135367954) is 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate.
What is the SMILES notation for 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate?
The canonical SMILES for 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate is CC(C)C1Oc2c(cc(C(C)(C)S(=O)[O-])cc2-c2cn(C)c(=O)c3[nH]ccc23)NC1=O.
What is the InChIKey of 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate?
The InChIKey is IEIYHXLWFDEJHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O5S/c1-11(2)18-20(26)24-16-9-12(22(3,4)31(28)29)8-14(19(16)30-18)15-10-25(5)21(27)17-13(15)6-7-23-17/h6-11,18,23H,1-5H3,(H,24,26)(H,28,29)/p-1.
What are the key properties of 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate?
2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate has a molecular weight of 442.52 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl]propane-2-sulfinate is sourced from PubChem (CID 135367954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).