2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H18N4O2S — CID 136743750

IUPAC2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc2ccsc12
InChIInChI=1S/C18H18N4O2S/c23-16-3-1-2-14-12-6-11(8-22(14)16)7-21(9-12)10-15-19-13-4-5-25-17(13)18(24)20-15/h1-5,11-12H,6-10H2,(H,19,20,24)/t11-,12+/m0/s1
InChIKeyXVGKXIMOGBSQGX-NWDGAFQWSA-N
MW354.44 g/mol
LogP1.77
Rot. Bonds2

About 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136743750) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136743750
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc2ccsc12
InChIInChI=1S/C18H18N4O2S/c23-16-3-1-2-14-12-6-11(8-22(14)16)7-21(9-12)10-15-19-13-4-5-25-17(13)18(24)20-15/h1-5,11-12H,6-10H2,(H,19,20,24)/t11-,12+/m0/s1
InChIKeyXVGKXIMOGBSQGX-NWDGAFQWSA-N
XLogP1.77
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

11-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087194
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625070
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137079287
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136997126
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide
CID 172670332

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136743750) is 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc2ccsc12.
What is the InChIKey of 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XVGKXIMOGBSQGX-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-16-3-1-2-14-12-6-11(8-22(14)16)7-21(9-12)10-15-19-13-4-5-25-17(13)18(24)20-15/h1-5,11-12H,6-10H2,(H,19,20,24)/t11-,12+/m0/s1.
What are the key properties of 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136743750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).