(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H37N9O2S2 — CID 176803127

About (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 176803127) has the molecular formula C30H37N9O2S2 and a molecular weight of 619.82 g/mol. Its IUPAC name is (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 176803127
• Molecular Formula: C30H37N9O2S2
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.25
• IUPAC Name: (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(-c3nsc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)CC1
• InChI: InChI=1S/C30H37N9O2S2/c1-5-24(40)39-14-12-38(13-15-39)23-16-20(33-29(34-23)41-18(2)21-8-7-11-37(21)4)27-35-28(43-36-27)30(3)10-6-9-22-25(30)19(17-31)26(32)42-22/h5,16,18,21H,1,6-15,32H2,2-4H3/t18-,21-,30-/m0/s1
• InChIKey: JQDDQZZLTBUQNK-XETNRHBRSA-N
• XLogP: 3.85
• TPSA: 137.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.82
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 176803127) is (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2cc(-c3nsc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)CC1.

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

The InChIKey is JQDDQZZLTBUQNK-XETNRHBRSA-N. The full InChI is InChI=1S/C30H37N9O2S2/c1-5-24(40)39-14-12-38(13-15-39)23-16-20(33-29(34-23)41-18(2)21-8-7-11-37(21)4)27-35-28(43-36-27)30(3)10-6-9-22-25(30)19(17-31)26(32)42-22/h5,16,18,21H,1,6-15,32H2,2-4H3/t18-,21-,30-/m0/s1.

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

(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 619.82 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176803127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).