12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C18H18N4O2S — CID 87052442

IUPAC12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc2c(s1)CCCC2)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C18H18N4O2S/c23-17-12-6-8-21(10-13(12)20-16-5-7-19-22(16)17)18(24)15-9-11-3-1-2-4-14(11)25-15/h5,7,9,19H,1-4,6,8,10H2
InChIKeyWFOXLQSWZSUSHU-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.16
Rot. Bonds1

About 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052442) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052442
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc2c(s1)CCCC2)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C18H18N4O2S/c23-17-12-6-8-21(10-13(12)20-16-5-7-19-22(16)17)18(24)15-9-11-3-1-2-4-14(11)25-15/h5,7,9,19H,1-4,6,8,10H2
InChIKeyWFOXLQSWZSUSHU-UHFFFAOYSA-N
XLogP2.16
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052442) is 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1cc2c(s1)CCCC2)N1CCc2c(nc3cc[nH]n3c2=O)C1.
What is the InChIKey of 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is WFOXLQSWZSUSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17-12-6-8-21(10-13(12)20-16-5-7-19-22(16)17)18(24)15-9-11-3-1-2-4-14(11)25-15/h5,7,9,19H,1-4,6,8,10H2.
What are the key properties of 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 354.44 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).