(4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C31H39N8O4S+ — CID 176803113

About (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 176803113) has the molecular formula C31H39N8O4S+ and a molecular weight of 619.77 g/mol. Its IUPAC name is (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 176803113
• Molecular Formula: C31H39N8O4S+
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.28
• IUPAC Name: (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(Oc2cc(O[C@@H](C)C3CCCN3C)nc(-[n+]3cc([C@@]4(C)CCCc5sc(N)c(C#N)c54)no3)n2)CC1
• InChI: InChI=1S/C31H39N8O4S/c1-5-27(40)38-14-10-20(11-15-38)42-26-16-25(41-19(2)22-8-7-13-37(22)4)34-30(35-26)39-18-24(36-43-39)31(3)12-6-9-23-28(31)21(17-32)29(33)44-23/h5,16,18-20,22H,1,6-15,33H2,2-4H3/q+1/t19-,22?,31+/m0/s1
• InChIKey: SEAQGZDDVBFSOG-PMXLNBPYSA-N
• XLogP: 3.32
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 176803113) is (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(Oc2cc(O[C@@H](C)C3CCCN3C)nc(-[n+]3cc([C@@]4(C)CCCc5sc(N)c(C#N)c54)no3)n2)CC1.

What is the InChIKey of (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is SEAQGZDDVBFSOG-PMXLNBPYSA-N. The full InChI is InChI=1S/C31H39N8O4S/c1-5-27(40)38-14-10-20(11-15-38)42-26-16-25(41-19(2)22-8-7-13-37(22)4)34-30(35-26)39-18-24(36-43-39)31(3)12-6-9-23-28(31)21(17-32)29(33)44-23/h5,16,18-20,22H,1,6-15,33H2,2-4H3/q+1/t19-,22?,31+/m0/s1.

What are the key properties of (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 619.77 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-methyl-4-[5-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-2-yl]-1,2,5-oxadiazol-5-ium-3-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176803113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).