2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile

C33H29ClFN7O2S — CID 176663759

About 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile

2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 176663759) has the molecular formula C33H29ClFN7O2S and a molecular weight of 642.16 g/mol. Its IUPAC name is 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 176663759
• Molecular Formula: C33H29ClFN7O2S
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.18
• IUPAC Name: 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile
• SMILES: COc1nc2c3c(c(Cl)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCC1CCCC1N2C1CCCc2ccnc(N)c21
• InChI: InChI=1S/C33H29ClFN7O2S/c1-43-33-40-28-25-29(26(34)24(27(28)35)17-7-4-10-21-23(17)18(13-36)31(38)45-21)44-14-16-6-3-8-19(16)42(32(25)41-33)20-9-2-5-15-11-12-39-30(37)22(15)20/h4,7,10-12,16,19-20H,2-3,5-6,8-9,14,38H2,1H3,(H2,37,39)
• InChIKey: KIYGUESSDQAFCZ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile (CID 176663759) is 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile is COc1nc2c3c(c(Cl)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCC1CCCC1N2C1CCCc2ccnc(N)c21.

What is the InChIKey of 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is KIYGUESSDQAFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN7O2S/c1-43-33-40-28-25-29(26(34)24(27(28)35)17-7-4-10-21-23(17)18(13-36)31(38)45-21)44-14-16-6-3-8-19(16)42(32(25)41-33)20-9-2-5-15-11-12-39-30(37)22(15)20/h4,7,10-12,16,19-20H,2-3,5-6,8-9,14,38H2,1H3,(H2,37,39).

What are the key properties of 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile?

2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 642.16 g/mol, XLogP of 7.19, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176663759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).