1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea

C17H14N8O2S — CID 11703893

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)s1
InChIInChI=1S/C17H14N8O2S/c1-9-5-6-12(28-9)18-17(26)21-16-20-13-10(8-24(2)22-13)15-19-14(23-25(15)16)11-4-3-7-27-11/h3-8H,1-2H3,(H2,18,20,21,22,26)
InChIKeyLIROCFJXDCZTBH-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.28
Rot. Bonds3

About 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea (PubChem CID 11703893) has the molecular formula C17H14N8O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea
PubChem CID11703893
Molecular FormulaC17H14N8O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)s1
InChIInChI=1S/C17H14N8O2S/c1-9-5-6-12(28-9)18-17(26)21-16-20-13-10(8-24(2)22-13)15-19-14(23-25(15)16)11-4-3-7-27-11/h3-8H,1-2H3,(H2,18,20,21,22,26)
InChIKeyLIROCFJXDCZTBH-UHFFFAOYSA-N
XLogP3.28
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea (CID 11703893) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea is Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)s1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea?
The InChIKey is LIROCFJXDCZTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O2S/c1-9-5-6-12(28-9)18-17(26)21-16-20-13-10(8-24(2)22-13)15-19-14(23-25(15)16)11-4-3-7-27-11/h3-8H,1-2H3,(H2,18,20,21,22,26).
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea has a molecular weight of 394.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(5-methylthiophen-2-yl)urea is sourced from PubChem (CID 11703893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).