3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine

C18H14N4O2S2 — CID 10091305

IUPAC3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine
SMILES[H]/N=c1/c(S(=O)(=O)c2ccccc2)c(SC)nc2c3ncccc3ccn12
InChIInChI=1S/C18H14N4O2S2/c1-25-18-15(26(23,24)13-7-3-2-4-8-13)16(19)22-11-9-12-6-5-10-20-14(12)17(22)21-18/h2-11,19H,1H3/b19-16-
InChIKeyFZNQPDUVUCXVBY-MNDPQUGUSA-N
MW382.47 g/mol
LogP2.92
Rot. Bonds3

About 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine

3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine (PubChem CID 10091305) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine
PubChem CID10091305
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine
SMILES[H]/N=c1/c(S(=O)(=O)c2ccccc2)c(SC)nc2c3ncccc3ccn12
InChIInChI=1S/C18H14N4O2S2/c1-25-18-15(26(23,24)13-7-3-2-4-8-13)16(19)22-11-9-12-6-5-10-20-14(12)17(22)21-18/h2-11,19H,1H3/b19-16-
InChIKeyFZNQPDUVUCXVBY-MNDPQUGUSA-N
XLogP2.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine?
The IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine (CID 10091305) is 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine?
The canonical SMILES for 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine is [H]/N=c1/c(S(=O)(=O)c2ccccc2)c(SC)nc2c3ncccc3ccn12.
What is the InChIKey of 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine?
The InChIKey is FZNQPDUVUCXVBY-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-25-18-15(26(23,24)13-7-3-2-4-8-13)16(19)22-11-9-12-6-5-10-20-14(12)17(22)21-18/h2-11,19H,1H3/b19-16-.
What are the key properties of 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine?
3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine has a molecular weight of 382.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methylsulfanylpyrimido[1,2-h][1,7]naphthyridin-4-imine is sourced from PubChem (CID 10091305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).