N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C17H22N4O2S — CID 172665623

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3ncnc4c(C)csc34)C[C@@H]2C[C@H]1O
InChIInChI=1S/C17H22N4O2S/c1-9-7-24-16-15(9)18-8-19-17(16)21-5-11-3-13(20-10(2)22)14(23)4-12(11)6-21/h7-8,11-14,23H,3-6H2,1-2H3,(H,20,22)/t11-,12+,13-,14-/m1/s1
InChIKeyFJZSAAKKKIQRGR-XJFOESAGSA-N
MW346.46 g/mol
LogP1.71
Rot. Bonds2

About N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172665623) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172665623
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3ncnc4c(C)csc34)C[C@@H]2C[C@H]1O
InChIInChI=1S/C17H22N4O2S/c1-9-7-24-16-15(9)18-8-19-17(16)21-5-11-3-13(20-10(2)22)14(23)4-12(11)6-21/h7-8,11-14,23H,3-6H2,1-2H3,(H,20,22)/t11-,12+,13-,14-/m1/s1
InChIKeyFJZSAAKKKIQRGR-XJFOESAGSA-N
XLogP1.71
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172665623) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(c3ncnc4c(C)csc34)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is FJZSAAKKKIQRGR-XJFOESAGSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-9-7-24-16-15(9)18-8-19-17(16)21-5-11-3-13(20-10(2)22)14(23)4-12(11)6-21/h7-8,11-14,23H,3-6H2,1-2H3,(H,20,22)/t11-,12+,13-,14-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172665623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).