8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile

C31H31ClN8OS — CID 134212104

IUPAC8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C31H31ClN8OS/c1-18(19-5-3-2-4-6-19)36-29-20(11-33)12-34-30-24(29)9-21(10-26(30)32)37-31(27-13-35-39-38-27)25-17-42-28-14-40(8-7-23(25)28)22-15-41-16-22/h2-6,9-10,12-13,17-18,22,31,35,37-39H,7-8,14-16H2,1H3,(H,34,36)/t18-,31+/m1/s1
InChIKeyZYSIJVXGAZWREN-OKXSDPAFSA-N
MW599.16 g/mol
LogP5.36
Rot. Bonds8

About 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212104) has the molecular formula C31H31ClN8OS and a molecular weight of 599.16 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
PubChem CID134212104
Molecular FormulaC31H31ClN8OS
Molecular Weight599.16 g/mol
Exact Mass598.20
IUPAC Name8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1
InChIInChI=1S/C31H31ClN8OS/c1-18(19-5-3-2-4-6-19)36-29-20(11-33)12-34-30-24(29)9-21(10-26(30)32)37-31(27-13-35-39-38-27)25-17-42-28-14-40(8-7-23(25)28)22-15-41-16-22/h2-6,9-10,12-13,17-18,22,31,35,37-39H,7-8,14-16H2,1H3,(H,34,36)/t18-,31+/m1/s1
InChIKeyZYSIJVXGAZWREN-OKXSDPAFSA-N
XLogP5.36
TPSA109.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.16
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 134212104) is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is C[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3csc4c3CCN(C3COC3)C4)cc12)c1ccccc1.
What is the InChIKey of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The InChIKey is ZYSIJVXGAZWREN-OKXSDPAFSA-N. The full InChI is InChI=1S/C31H31ClN8OS/c1-18(19-5-3-2-4-6-19)36-29-20(11-33)12-34-30-24(29)9-21(10-26(30)32)37-31(27-13-35-39-38-27)25-17-42-28-14-40(8-7-23(25)28)22-15-41-16-22/h2-6,9-10,12-13,17-18,22,31,35,37-39H,7-8,14-16H2,1H3,(H,34,36)/t18-,31+/m1/s1.
What are the key properties of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 599.16 g/mol, XLogP of 5.36, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).