7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one

C25H17N3O4S — CID 163673997

IUPAC7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one
SMILESCC(O)=c1sc2nccc3c2c1nc(=O)n3-c1ccc(Oc2cccc3ccoc23)cc1C
InChIInChI=1S/C25H17N3O4S/c1-13-12-16(32-19-5-3-4-15-9-11-31-22(15)19)6-7-17(13)28-18-8-10-26-24-20(18)21(27-25(28)30)23(33-24)14(2)29/h3-12,29H,1-2H3
InChIKeyPNNCHHZCPIENKP-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.25
Rot. Bonds3

About 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one

7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one (PubChem CID 163673997) has the molecular formula C25H17N3O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one
PubChem CID163673997
Molecular FormulaC25H17N3O4S
Molecular Weight455.50 g/mol
Exact Mass455.09
IUPAC Name7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one
SMILESCC(O)=c1sc2nccc3c2c1nc(=O)n3-c1ccc(Oc2cccc3ccoc23)cc1C
InChIInChI=1S/C25H17N3O4S/c1-13-12-16(32-19-5-3-4-15-9-11-31-22(15)19)6-7-17(13)28-18-8-10-26-24-20(18)21(27-25(28)30)23(33-24)14(2)29/h3-12,29H,1-2H3
InChIKeyPNNCHHZCPIENKP-UHFFFAOYSA-N
XLogP5.25
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
The IUPAC name of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one (CID 163673997) is 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one.
What is the SMILES notation for 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
The canonical SMILES for 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one is CC(O)=c1sc2nccc3c2c1nc(=O)n3-c1ccc(Oc2cccc3ccoc23)cc1C.
What is the InChIKey of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
The InChIKey is PNNCHHZCPIENKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4S/c1-13-12-16(32-19-5-3-4-15-9-11-31-22(15)19)6-7-17(13)28-18-8-10-26-24-20(18)21(27-25(28)30)23(33-24)14(2)29/h3-12,29H,1-2H3.
What are the key properties of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one has a molecular weight of 455.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-3-(1-hydroxyethylidene)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one is sourced from PubChem (CID 163673997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).