2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C26H22ClFN4O3S — CID 169202155

About 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169202155) has the molecular formula C26H22ClFN4O3S and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 169202155
• Molecular Formula: C26H22ClFN4O3S
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.11
• IUPAC Name: 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1CCOC[C@H]1COc1ccc2c3c(c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c2n1)COC3
• InChI: InChI=1S/C26H22ClFN4O3S/c1-32-6-7-33-9-13(32)10-35-20-5-3-14-17-11-34-12-18(17)21(23(27)24(14)31-20)15-2-4-19(28)25-22(15)16(8-29)26(30)36-25/h2-5,13H,6-7,9-12,30H2,1H3/t13-/m0/s1
• InChIKey: RXTAUOZYXJTFPX-ZDUSSCGKSA-N
• XLogP: 5.10
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169202155) is 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1CCOC[C@H]1COc1ccc2c3c(c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c2n1)COC3.

What is the InChIKey of 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is RXTAUOZYXJTFPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H22ClFN4O3S/c1-32-6-7-33-9-13(32)10-35-20-5-3-14-17-11-34-12-18(17)21(23(27)24(14)31-20)15-2-4-19(28)25-22(15)16(8-29)26(30)36-25/h2-5,13H,6-7,9-12,30H2,1H3/t13-/m0/s1.

What are the key properties of 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 525.01 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169202155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).