5-phenyl-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

C24H22N4O2S — CID 53183876

IUPAC5-phenyl-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
SMILESO=C(c1cc2c(s1)CCCC2)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H22N4O2S/c29-23-17-10-11-27(24(30)21-12-16-8-4-5-9-20(16)31-21)14-19(17)25-22-13-18(26-28(22)23)15-6-2-1-3-7-15/h1-3,6-7,12-13,26H,4-5,8-11,14H2
InChIKeyLOIKVWOTTQMVJJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.83
Rot. Bonds2

About 5-phenyl-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

5-phenyl-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 53183876) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-phenyl-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 Name5-phenyl-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 CID53183876
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name5-phenyl-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
SMILESO=C(c1cc2c(s1)CCCC2)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H22N4O2S/c29-23-17-10-11-27(24(30)21-12-16-8-4-5-9-20(16)31-21)14-19(17)25-22-13-18(26-28(22)23)15-6-2-1-3-7-15/h1-3,6-7,12-13,26H,4-5,8-11,14H2
InChIKeyLOIKVWOTTQMVJJ-UHFFFAOYSA-N
XLogP3.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-phenyl-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 5-phenyl-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 5-phenyl-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 53183876) is 5-phenyl-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 5-phenyl-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 5-phenyl-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(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 5-phenyl-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 LOIKVWOTTQMVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-23-17-10-11-27(24(30)21-12-16-8-4-5-9-20(16)31-21)14-19(17)25-22-13-18(26-28(22)23)15-6-2-1-3-7-15/h1-3,6-7,12-13,26H,4-5,8-11,14H2.
What are the key properties of 5-phenyl-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?
5-phenyl-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 430.53 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-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 53183876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).