(5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone

C22H18N4OS — CID 58054798

IUPAC(5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone
SMILESCc1c2c(nn1-c1ccccc1)-c1cccnc1N(C(=O)c1cccs1)CC2
InChIInChI=1S/C22H18N4OS/c1-15-17-11-13-25(22(27)19-10-6-14-28-19)21-18(9-5-12-23-21)20(17)24-26(15)16-7-3-2-4-8-16/h2-10,12,14H,11,13H2,1H3
InChIKeyHKBFNUWAPTUGEK-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.51
Rot. Bonds2

About (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone

(5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone (PubChem CID 58054798) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone
PubChem CID58054798
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name(5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone
SMILESCc1c2c(nn1-c1ccccc1)-c1cccnc1N(C(=O)c1cccs1)CC2
InChIInChI=1S/C22H18N4OS/c1-15-17-11-13-25(22(27)19-10-6-14-28-19)21-18(9-5-12-23-21)20(17)24-26(15)16-7-3-2-4-8-16/h2-10,12,14H,11,13H2,1H3
InChIKeyHKBFNUWAPTUGEK-UHFFFAOYSA-N
XLogP4.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone?
The IUPAC name of (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone (CID 58054798) is (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone is Cc1c2c(nn1-c1ccccc1)-c1cccnc1N(C(=O)c1cccs1)CC2.
What is the InChIKey of (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone?
The InChIKey is HKBFNUWAPTUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-15-17-11-13-25(22(27)19-10-6-14-28-19)21-18(9-5-12-23-21)20(17)24-26(15)16-7-3-2-4-8-16/h2-10,12,14H,11,13H2,1H3.
What are the key properties of (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone?
(5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone has a molecular weight of 386.48 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaen-9-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 58054798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).