2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C29H29ClFN7OS2 — CID 166534283

About 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166534283) has the molecular formula C29H29ClFN7OS2 and a molecular weight of 610.18 g/mol. Its IUPAC name is 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 166534283
• Molecular Formula: C29H29ClFN7OS2
• Molecular Weight: 610.18 g/mol
• Exact Mass: 609.15
• IUPAC Name: 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN(C)CC[C@H]1CSc2c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc3c(N4CC5CCC(C4)N5)nc(=O)n1c23
• InChI: InChI=1S/C29H29ClFN7OS2/c1-36(2)8-7-16-13-40-26-23(17-5-6-21(31)25-22(17)19(10-32)27(33)41-25)20(30)9-18-24(26)38(16)29(39)35-28(18)37-11-14-3-4-15(12-37)34-14/h5-6,9,14-16,34H,3-4,7-8,11-13,33H2,1-2H3/t14?,15?,16-/m0/s1
• InChIKey: XSSOVAJLCQAELA-GPANFISMSA-N
• XLogP: 5.06
• TPSA: 103.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.18
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166534283) is 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN(C)CC[C@H]1CSc2c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc3c(N4CC5CCC(C4)N5)nc(=O)n1c23.

What is the InChIKey of 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is XSSOVAJLCQAELA-GPANFISMSA-N. The full InChI is InChI=1S/C29H29ClFN7OS2/c1-36(2)8-7-16-13-40-26-23(17-5-6-21(31)25-22(17)19(10-32)27(33)41-25)20(30)9-18-24(26)38(16)29(39)35-28(18)37-11-14-3-4-15(12-37)34-14/h5-6,9,14-16,34H,3-4,7-8,11-13,33H2,1-2H3/t14?,15?,16-/m0/s1.

What are the key properties of 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 610.18 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(12S)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-12-[2-(dimethylamino)ethyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166534283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).