2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile

C30H29ClFN7O2S — CID 167294901

About 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile

2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 167294901) has the molecular formula C30H29ClFN7O2S and a molecular weight of 606.13 g/mol. Its IUPAC name is 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 167294901
• Molecular Formula: C30H29ClFN7O2S
• Molecular Weight: 606.13 g/mol
• Exact Mass: 605.18
• IUPAC Name: 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c3c(c(Cl)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCC1C3CCC(CN21)N3
• InChI: InChI=1S/C30H29ClFN7O2S/c1-38-9-3-4-15(38)12-41-30-36-26-23-27(40-13-19-18-8-7-14(35-18)11-39(19)29(23)37-30)24(31)22(25(26)32)16-5-2-6-20-21(16)17(10-33)28(34)42-20/h2,5-6,14-15,18-19,35H,3-4,7-9,11-13,34H2,1H3/t14?,15-,18?,19?/m0/s1
• InChIKey: KZOVNHVEXSFHDG-CLJMJHJLSA-N
• XLogP: 4.93
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.13
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile (CID 167294901) is 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile is CN1CCC[C@H]1COc1nc2c3c(c(Cl)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCC1C3CCC(CN21)N3.

What is the InChIKey of 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is KZOVNHVEXSFHDG-CLJMJHJLSA-N. The full InChI is InChI=1S/C30H29ClFN7O2S/c1-38-9-3-4-15(38)12-41-30-36-26-23-27(40-13-19-18-8-7-14(35-18)11-39(19)29(23)37-30)24(31)22(25(26)32)16-5-2-6-20-21(16)17(10-33)28(34)42-20/h2,5-6,14-15,18-19,35H,3-4,7-9,11-13,34H2,1H3/t14?,15-,18?,19?/m0/s1.

What are the key properties of 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile?

2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 606.13 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 167294901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).