1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone

C16H20N4OS — CID 163336089

IUPAC1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1cccs1
InChIInChI=1S/C16H20N4OS/c1-2-14-17-18-15-8-11-5-6-12(10-19(14)15)20(11)16(21)9-13-4-3-7-22-13/h3-4,7,11-12H,2,5-6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyLBHNWHCNZQCAKK-NWDGAFQWSA-N
MW316.43 g/mol
LogP2.06
Rot. Bonds3

About 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone

1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone (PubChem CID 163336089) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone
PubChem CID163336089
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1cccs1
InChIInChI=1S/C16H20N4OS/c1-2-14-17-18-15-8-11-5-6-12(10-19(14)15)20(11)16(21)9-13-4-3-7-22-13/h3-4,7,11-12H,2,5-6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyLBHNWHCNZQCAKK-NWDGAFQWSA-N
XLogP2.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

2-[8-(2-thiophen-2-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615067
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-thiophen-2-ylethanone
CID 1093249
1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-2-ylethanone
CID 121186331
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 163336748
1-[4-(1-aminoethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119519452
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
CID 163337193
1-[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 95333628
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337030
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-thiophen-2-ylacetamide
CID 51079876

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone (CID 163336089) is 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone is CCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1cccs1.
What is the InChIKey of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone?
The InChIKey is LBHNWHCNZQCAKK-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-2-14-17-18-15-8-11-5-6-12(10-19(14)15)20(11)16(21)9-13-4-3-7-22-13/h3-4,7,11-12H,2,5-6,8-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone?
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 163336089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).