(4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C27H33N7O3S — CID 162376139

IUPAC(4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1cc(OC2CNC2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)C1CCCN1C
InChIInChI=1S/C27H33N7O3S/c1-15(20-6-5-9-34(20)3)35-22-11-16(36-17-13-30-14-17)10-19(31-22)25-32-26(37-33-25)27(2)8-4-7-21-23(27)18(12-28)24(29)38-21/h10-11,15,17,20,30H,4-9,13-14,29H2,1-3H3/t15-,20?,27-/m0/s1
InChIKeyLCDVKKGNCBCAFC-VGXSUCDNSA-N
MW535.67 g/mol
LogP3.50
Rot. Bonds7

About (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162376139) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID162376139
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC Name(4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1cc(OC2CNC2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)C1CCCN1C
InChIInChI=1S/C27H33N7O3S/c1-15(20-6-5-9-34(20)3)35-22-11-16(36-17-13-30-14-17)10-19(31-22)25-32-26(37-33-25)27(2)8-4-7-21-23(27)18(12-28)24(29)38-21/h10-11,15,17,20,30H,4-9,13-14,29H2,1-3H3/t15-,20?,27-/m0/s1
InChIKeyLCDVKKGNCBCAFC-VGXSUCDNSA-N
XLogP3.50
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162376139) is (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C[C@H](Oc1cc(OC2CNC2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1)C1CCCN1C.
What is the InChIKey of (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is LCDVKKGNCBCAFC-VGXSUCDNSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-15(20-6-5-9-34(20)3)35-22-11-16(36-17-13-30-14-17)10-19(31-22)25-32-26(37-33-25)27(2)8-4-7-21-23(27)18(12-28)24(29)38-21/h10-11,15,17,20,30H,4-9,13-14,29H2,1-3H3/t15-,20?,27-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 535.67 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[4-(azetidin-3-yloxy)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162376139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).