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

C18H24N4O3S — CID 172670332

IUPACN-[(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
SMILESCCC(=O)N[C@H]1C[C@H]2CN(Cc3nc4ccsc4c(=O)[nH]3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C18H24N4O3S/c1-2-16(24)20-13-5-10-7-22(8-11(10)6-14(13)23)9-15-19-12-3-4-26-17(12)18(25)21-15/h3-4,10-11,13-14,23H,2,5-9H2,1H3,(H,20,24)(H,19,21,25)/t10-,11+,13-,14-/m0/s1
InChIKeyWFLUAVSZCBZPFV-XCCSTKFXSA-N
MW376.48 g/mol
LogP1.08
Rot. Bonds4

About 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

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 (PubChem CID 172670332) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID172670332
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[(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
SMILESCCC(=O)N[C@H]1C[C@H]2CN(Cc3nc4ccsc4c(=O)[nH]3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C18H24N4O3S/c1-2-16(24)20-13-5-10-7-22(8-11(10)6-14(13)23)9-15-19-12-3-4-26-17(12)18(25)21-15/h3-4,10-11,13-14,23H,2,5-9H2,1H3,(H,20,24)(H,19,21,25)/t10-,11+,13-,14-/m0/s1
InChIKeyWFLUAVSZCBZPFV-XCCSTKFXSA-N
XLogP1.08
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136997126
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
2-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136907651
2-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136924583
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136545765
2-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137079287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@H]1C[C@H]2CN(Cc3nc4ccsc4c(=O)[nH]3)C[C@H]2C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is WFLUAVSZCBZPFV-XCCSTKFXSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-2-16(24)20-13-5-10-7-22(8-11(10)6-14(13)23)9-15-19-12-3-4-26-17(12)18(25)21-15/h3-4,10-11,13-14,23H,2,5-9H2,1H3,(H,20,24)(H,19,21,25)/t10-,11+,13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 376.48 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172670332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).