2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate

C22H23N4O5S- — CID 163454400

IUPAC2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3C=C(NCCS(=O)[O-])CC3)oc(=O)c12
InChIInChI=1S/C22H24N4O5S/c1-3-14-11-16(30-2)12-18-19(14)22(27)31-21(25-18)17-5-4-7-24-20(17)26-9-6-15(13-26)23-8-10-32(28)29/h4-5,7,11-13,23H,3,6,8-10H2,1-2H3,(H,28,29)/p-1
InChIKeyYWKQXGWQHLMUKY-UHFFFAOYSA-M
MW455.52 g/mol
LogP2.34
Rot. Bonds8

About 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate

2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate (PubChem CID 163454400) has the molecular formula C22H23N4O5S- and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate.

Molecular Properties

Compound Name2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate
PubChem CID163454400
Molecular FormulaC22H23N4O5S-
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3C=C(NCCS(=O)[O-])CC3)oc(=O)c12
InChIInChI=1S/C22H24N4O5S/c1-3-14-11-16(30-2)12-18-19(14)22(27)31-21(25-18)17-5-4-7-24-20(17)26-9-6-15(13-26)23-8-10-32(28)29/h4-5,7,11-13,23H,3,6,8-10H2,1-2H3,(H,28,29)/p-1
InChIKeyYWKQXGWQHLMUKY-UHFFFAOYSA-M
XLogP2.34
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate?
The IUPAC name of 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate (CID 163454400) is 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate.
What is the SMILES notation for 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate?
The canonical SMILES for 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate is CCc1cc(OC)cc2nc(-c3cccnc3N3C=C(NCCS(=O)[O-])CC3)oc(=O)c12.
What is the InChIKey of 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate?
The InChIKey is YWKQXGWQHLMUKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N4O5S/c1-3-14-11-16(30-2)12-18-19(14)22(27)31-21(25-18)17-5-4-7-24-20(17)26-9-6-15(13-26)23-8-10-32(28)29/h4-5,7,11-13,23H,3,6,8-10H2,1-2H3,(H,28,29)/p-1.
What are the key properties of 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate?
2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate has a molecular weight of 455.52 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-2,3-dihydropyrrol-4-yl]amino]ethanesulfinate is sourced from PubChem (CID 163454400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).