5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H24N4O2S2 — CID 155449804

IUPAC5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(Cc2ccc(N3c4ccccc4C(C)(C)c4cccnc43)s2)C(=O)N(C)C1=S
InChIInChI=1S/C25H24N4O2S2/c1-25(2)17-8-5-6-10-19(17)29(21-18(25)9-7-13-26-21)20-12-11-15(33-20)14-16-22(30)27(3)24(32)28(4)23(16)31/h5-13,16H,14H2,1-4H3
InChIKeyHQRLPFOCNJPIBU-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.63
Rot. Bonds3

About 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 155449804) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID155449804
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC Name5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(Cc2ccc(N3c4ccccc4C(C)(C)c4cccnc43)s2)C(=O)N(C)C1=S
InChIInChI=1S/C25H24N4O2S2/c1-25(2)17-8-5-6-10-19(17)29(21-18(25)9-7-13-26-21)20-12-11-15(33-20)14-16-22(30)27(3)24(32)28(4)23(16)31/h5-13,16H,14H2,1-4H3
InChIKeyHQRLPFOCNJPIBU-UHFFFAOYSA-N
XLogP4.63
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 155449804) is 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(Cc2ccc(N3c4ccccc4C(C)(C)c4cccnc43)s2)C(=O)N(C)C1=S.
What is the InChIKey of 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HQRLPFOCNJPIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-25(2)17-8-5-6-10-19(17)29(21-18(25)9-7-13-26-21)20-12-11-15(33-20)14-16-22(30)27(3)24(32)28(4)23(16)31/h5-13,16H,14H2,1-4H3.
What are the key properties of 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 476.63 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 155449804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).