acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane

C33H40N8O3S — CID 172612851

About acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane

acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 172612851) has the molecular formula C33H40N8O3S and a molecular weight of 628.80 g/mol. Its IUPAC name is acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
• PubChem CID: 172612851
• Molecular Formula: C33H40N8O3S
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.29
• IUPAC Name: acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
• SMILES: C#C.CC.CCCc1c(-c2nc(OC[C@@H]3CCCN3C)cc(Oc3cncnc3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C29H32N8O3S.C2H6.C2H2/c1-3-6-20-26(36-40-27(20)19-8-4-9-22-25(19)21(12-30)28(31)41-22)29-34-23(38-15-17-7-5-10-37(17)2)11-24(35-29)39-18-13-32-16-33-14-18;2*1-2/h11,13-14,16-17,19H,3-10,15,31H2,1-2H3;1-2H3;1-2H/t17-,19-;;/m0../s1
• InChIKey: UNNURELCKJPXSP-FFUVTKDNSA-N
• XLogP: 6.40
• TPSA: 149.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?

The IUPAC name of acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane (CID 172612851) is acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane.

What is the SMILES notation for acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?

The canonical SMILES for acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane is C#C.CC.CCCc1c(-c2nc(OC[C@@H]3CCCN3C)cc(Oc3cncnc3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21.

What is the InChIKey of acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?

The InChIKey is UNNURELCKJPXSP-FFUVTKDNSA-N. The full InChI is InChI=1S/C29H32N8O3S.C2H6.C2H2/c1-3-6-20-26(36-40-27(20)19-8-4-9-22-25(19)21(12-30)28(31)41-22)29-34-23(38-15-17-7-5-10-37(17)2)11-24(35-29)39-18-13-32-16-33-14-18;2*1-2/h11,13-14,16-17,19H,3-10,15,31H2,1-2H3;1-2H3;1-2H/t17-,19-;;/m0../s1.

What are the key properties of acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?

acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 628.80 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 172612851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).