(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C29H34N8O3S — CID 168833474

IUPAC(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CC[C@@H](Oc2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)C1
InChIInChI=1S/C29H34N8O3S/c1-4-24(38)37-9-7-18(17-37)39-19-14-21(32-23(15-19)36-12-10-35(3)11-13-36)27-33-28(40-34-27)29(2)8-5-6-22-25(29)20(16-30)26(31)41-22/h4,14-15,18H,1,5-13,17,31H2,2-3H3/t18-,29+/m1/s1
InChIKeySURWGKKEUKKZCO-LBEKAKSKSA-N
MW574.71 g/mol
LogP3.21
Rot. Bonds6

About (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833474) has the molecular formula C29H34N8O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833474
Molecular FormulaC29H34N8O3S
Molecular Weight574.71 g/mol
Exact Mass574.25
IUPAC Name(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CC[C@@H](Oc2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)C1
InChIInChI=1S/C29H34N8O3S/c1-4-24(38)37-9-7-18(17-37)39-19-14-21(32-23(15-19)36-12-10-35(3)11-13-36)27-33-28(40-34-27)29(2)8-5-6-22-25(29)20(16-30)26(31)41-22/h4,14-15,18H,1,5-13,17,31H2,2-3H3/t18-,29+/m1/s1
InChIKeySURWGKKEUKKZCO-LBEKAKSKSA-N
XLogP3.21
TPSA137.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

4-[3-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833417
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833855
tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833492
(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-4-piperidin-3-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833660
2-amino-4-[3-[6-(4-cyclopropylpiperazin-1-yl)-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833795
2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 178000498
(4S)-2-amino-4-methyl-4-[3-[2-[(6-methyl-6-azaspiro[3.4]octan-2-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833659
(4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833584
2-amino-4-[3-[6-(4-ethylpiperazin-1-yl)-4-(3-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833755
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833507
tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate
CID 168833864
tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate
CID 162375743

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833474) is (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CC[C@@H](Oc2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3)c2)C1.
What is the InChIKey of (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is SURWGKKEUKKZCO-LBEKAKSKSA-N. The full InChI is InChI=1S/C29H34N8O3S/c1-4-24(38)37-9-7-18(17-37)39-19-14-21(32-23(15-19)36-12-10-35(3)11-13-36)27-33-28(40-34-27)29(2)8-5-6-22-25(29)20(16-30)26(31)41-22/h4,14-15,18H,1,5-13,17,31H2,2-3H3/t18-,29+/m1/s1.
What are the key properties of (4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 574.71 g/mol, XLogP of 3.21, 6 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-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).