1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone

C18H18N2OS — CID 53140270

IUPAC1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
SMILESCn1cc2c3c(cccc31)CN(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C18H18N2OS/c1-19-11-14-7-8-20(17(21)10-15-5-3-9-22-15)12-13-4-2-6-16(19)18(13)14/h2-6,9,11H,7-8,10,12H2,1H3
InChIKeyHVADEFJLCIVIEL-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.37
Rot. Bonds2

About 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone

1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone (PubChem CID 53140270) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
PubChem CID53140270
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
SMILESCn1cc2c3c(cccc31)CN(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C18H18N2OS/c1-19-11-14-7-8-20(17(21)10-15-5-3-9-22-15)12-13-4-2-6-16(19)18(13)14/h2-6,9,11H,7-8,10,12H2,1H3
InChIKeyHVADEFJLCIVIEL-UHFFFAOYSA-N
XLogP3.37
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone with MolForge

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Related Compounds

(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140299
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140337
methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
CID 95094681
N-(2-bromophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140334
1-(3-amino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-thiophen-2-ylethanone
CID 56778204
N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140452
1-(3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridin-2-yl)-2-thiophen-2-ylethanone
CID 24732768
1-(4-hydroxyiminopiperidin-1-yl)-2-thiophen-2-ylethanone
CID 24703567
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 110721392
2-ethoxy-1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]ethanone
CID 53140198
3-methyl-N-(3,4,5-trimethoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140431

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone (CID 53140270) is 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone is Cn1cc2c3c(cccc31)CN(C(=O)Cc1cccs1)CC2.
What is the InChIKey of 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone?
The InChIKey is HVADEFJLCIVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-19-11-14-7-8-20(17(21)10-15-5-3-9-22-15)12-13-4-2-6-16(19)18(13)14/h2-6,9,11H,7-8,10,12H2,1H3.
What are the key properties of 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone?
1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone has a molecular weight of 310.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 53140270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).