5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C23H20N2OS — CID 22830092

IUPAC5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(/C=C/c2cccc3ccccc23)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C23H20N2OS/c26-22-21-18-11-2-1-3-12-19(18)27-23(21)25-20(24-22)14-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13-14H,1-3,11-12H2,(H,24,25,26)/b14-13+
InChIKeyULKOHMGPRKTVHO-BUHFOSPRSA-N
MW372.49 g/mol
LogP5.58
Rot. Bonds2

About 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 22830092) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID22830092
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(/C=C/c2cccc3ccccc23)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C23H20N2OS/c26-22-21-18-11-2-1-3-12-19(18)27-23(21)25-20(24-22)14-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13-14H,1-3,11-12H2,(H,24,25,26)/b14-13+
InChIKeyULKOHMGPRKTVHO-BUHFOSPRSA-N
XLogP5.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-[2-(2-iodophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4968772
2-[2-(2-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4019091
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8015022
5-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555282
2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
5,6-dimethyl-2-[(E)-2-naphthalen-1-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8853237
5-(2-thiophen-3-ylethenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4794572
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
10-[(E)-2-(4-nitrophenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586390
5-[(E)-2-(3-chloro-4,5-dihydroxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 135824559
2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586120

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 22830092) is 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1[nH]c(/C=C/c2cccc3ccccc23)nc2sc3c(c12)CCCCC3.
What is the InChIKey of 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is ULKOHMGPRKTVHO-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H20N2OS/c26-22-21-18-11-2-1-3-12-19(18)27-23(21)25-20(24-22)14-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13-14H,1-3,11-12H2,(H,24,25,26)/b14-13+.
What are the key properties of 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 372.49 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22830092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).