(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone

C21H18N4OS — CID 73168948

IUPAC(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(-c2cccs2)cc1)C3
InChIInChI=1S/C21H18N4OS/c1-14-11-20-22-12-17-13-24(9-8-18(17)25(20)23-14)21(26)16-6-4-15(5-7-16)19-3-2-10-27-19/h2-7,10-12H,8-9,13H2,1H3
InChIKeyJLKFANGUOHEWPJ-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.96
Rot. Bonds2

About (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone

(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone (PubChem CID 73168948) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone
PubChem CID73168948
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(-c2cccs2)cc1)C3
InChIInChI=1S/C21H18N4OS/c1-14-11-20-22-12-17-13-24(9-8-18(17)25(20)23-14)21(26)16-6-4-15(5-7-16)19-3-2-10-27-19/h2-7,10-12H,8-9,13H2,1H3
InChIKeyJLKFANGUOHEWPJ-UHFFFAOYSA-N
XLogP3.96
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone (CID 73168948) is (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone is Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(-c2cccs2)cc1)C3.
What is the InChIKey of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is JLKFANGUOHEWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14-11-20-22-12-17-13-24(9-8-18(17)25(20)23-14)21(26)16-6-4-15(5-7-16)19-3-2-10-27-19/h2-7,10-12H,8-9,13H2,1H3.
What are the key properties of (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone?
(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 374.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 73168948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).