8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C28H24Cl2N8OS — CID 160533871

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 160533871) has the molecular formula C28H24Cl2N8OS and a molecular weight of 591.53 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 160533871
• Molecular Formula: C28H24Cl2N8OS
• Molecular Weight: 591.53 g/mol
• Exact Mass: 590.12
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: COCCN1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)c2cc(C#N)cs2)NN1
• InChI: InChI=1S/C28H24Cl2N8OS/c1-16-3-4-19(9-22(16)29)34-26-18(12-32)13-33-27-21(26)8-20(10-23(27)30)35-28(25-7-17(11-31)15-40-25)24-14-38(37-36-24)5-6-39-2/h3-4,7-10,13-15,28,35-37H,5-6H2,1-2H3,(H,33,34)/t28-/m1/s1
• InChIKey: HSGAFGJLIIUDCI-MUUNZHRXSA-N
• XLogP: 6.36
• TPSA: 121.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 160533871) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is COCCN1C=C([C@@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)c2cc(C#N)cs2)NN1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is HSGAFGJLIIUDCI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H24Cl2N8OS/c1-16-3-4-19(9-22(16)29)34-26-18(12-32)13-33-27-21(26)8-20(10-23(27)30)35-28(25-7-17(11-31)15-40-25)24-14-38(37-36-24)5-6-39-2/h3-4,7-10,13-15,28,35-37H,5-6H2,1-2H3,(H,33,34)/t28-/m1/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 591.53 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[3-(2-methoxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 160533871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).