(4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C25H30N6O2S — CID 168909515

About (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168909515) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 168909515
• Molecular Formula: C25H30N6O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CCc1oc([C@@]2(C)CCCc3sc(N)c(C#N)c32)nc1-c1ccnc(O[C@@H](C)[C@@H]2CCCN2)n1
• InChI: InChI=1S/C25H30N6O2S/c1-4-18-21(17-9-12-29-24(30-17)32-14(2)16-7-6-11-28-16)31-23(33-18)25(3)10-5-8-19-20(25)15(13-26)22(27)34-19/h9,12,14,16,28H,4-8,10-11,27H2,1-3H3/t14-,16-,25-/m0/s1
• InChIKey: BSYYTAWWWBJVGP-LESHARBVSA-N
• XLogP: 4.37
• TPSA: 122.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168909515) is (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCc1oc([C@@]2(C)CCCc3sc(N)c(C#N)c32)nc1-c1ccnc(O[C@@H](C)[C@@H]2CCCN2)n1.

What is the InChIKey of (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is BSYYTAWWWBJVGP-LESHARBVSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-4-18-21(17-9-12-29-24(30-17)32-14(2)16-7-6-11-28-16)31-23(33-18)25(3)10-5-8-19-20(25)15(13-26)22(27)34-19/h9,12,14,16,28H,4-8,10-11,27H2,1-3H3/t14-,16-,25-/m0/s1.

What are the key properties of (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 478.62 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168909515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).