2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone

C16H18N4O3S — CID 118793205

IUPAC2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)cs1
InChIInChI=1S/C16H18N4O3S/c1-10(21)15-4-11(9-24-15)5-16(22)19-3-2-14-13(7-19)20-12(8-23-14)6-17-18-20/h4,6,9,13-14H,2-3,5,7-8H2,1H3/t13-,14+/m0/s1
InChIKeySIJPZBZYELYLDJ-UONOGXRCSA-N
MW346.41 g/mol
LogP1.46
Rot. Bonds3

About 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone

2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone (PubChem CID 118793205) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone.

Molecular Properties

Compound Name2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
PubChem CID118793205
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)cs1
InChIInChI=1S/C16H18N4O3S/c1-10(21)15-4-11(9-24-15)5-16(22)19-3-2-14-13(7-19)20-12(8-23-14)6-17-18-20/h4,6,9,13-14H,2-3,5,7-8H2,1H3/t13-,14+/m0/s1
InChIKeySIJPZBZYELYLDJ-UONOGXRCSA-N
XLogP1.46
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone with MolForge

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Related Compounds

3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118765558
3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 118790380
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
CID 118766130
3-(4-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118795718
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 118765407
2-(4-chloro-2-methylphenoxy)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
CID 118792514
N,N-dimethyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]piperidine-1-carboxamide
CID 118784549
[(3R)-1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125174451
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 118794992
3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
CID 118785758
4-methyl-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzenesulfonamide
CID 118786383

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
The IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone (CID 118793205) is 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone.
What is the SMILES notation for 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
The canonical SMILES for 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone is CC(=O)c1cc(CC(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)cs1.
What is the InChIKey of 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
The InChIKey is SIJPZBZYELYLDJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10(21)15-4-11(9-24-15)5-16(22)19-3-2-14-13(7-19)20-12(8-23-14)6-17-18-20/h4,6,9,13-14H,2-3,5,7-8H2,1H3/t13-,14+/m0/s1.
What are the key properties of 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone?
2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone has a molecular weight of 346.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone is sourced from PubChem (CID 118793205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).