ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate

C15H20N3O3S- — CID 170592643

IUPACethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate
SMILESCC.CC[C@H]1CN=C2N(C)C(=O)c3cc(S(=O)[O-])ccc3N21
InChIInChI=1S/C13H15N3O3S.C2H6/c1-3-8-7-14-13-15(2)12(17)10-6-9(20(18)19)4-5-11(10)16(8)13;1-2/h4-6,8H,3,7H2,1-2H3,(H,18,19);1-2H3/p-1/t8-;/m0./s1
InChIKeyOOCPRFASXAGBFM-QRPNPIFTSA-M
MW322.41 g/mol
LogP1.99
Rot. Bonds2

About ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate

ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate (PubChem CID 170592643) has the molecular formula C15H20N3O3S- and a molecular weight of 322.41 g/mol. Its IUPAC name is ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate.

Molecular Properties

Compound Nameethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate
PubChem CID170592643
Molecular FormulaC15H20N3O3S-
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Nameethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate
SMILESCC.CC[C@H]1CN=C2N(C)C(=O)c3cc(S(=O)[O-])ccc3N21
InChIInChI=1S/C13H15N3O3S.C2H6/c1-3-8-7-14-13-15(2)12(17)10-6-9(20(18)19)4-5-11(10)16(8)13;1-2/h4-6,8H,3,7H2,1-2H3,(H,18,19);1-2H3/p-1/t8-;/m0./s1
InChIKeyOOCPRFASXAGBFM-QRPNPIFTSA-M
XLogP1.99
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate?
The IUPAC name of ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate (CID 170592643) is ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate.
What is the SMILES notation for ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate?
The canonical SMILES for ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate is CC.CC[C@H]1CN=C2N(C)C(=O)c3cc(S(=O)[O-])ccc3N21.
What is the InChIKey of ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate?
The InChIKey is OOCPRFASXAGBFM-QRPNPIFTSA-M. The full InChI is InChI=1S/C13H15N3O3S.C2H6/c1-3-8-7-14-13-15(2)12(17)10-6-9(20(18)19)4-5-11(10)16(8)13;1-2/h4-6,8H,3,7H2,1-2H3,(H,18,19);1-2H3/p-1/t8-;/m0./s1.
What are the key properties of ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate?
ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate has a molecular weight of 322.41 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-1-ethyl-4-methyl-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfinate is sourced from PubChem (CID 170592643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).