2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide

C27H25ClF3N7O3S2 — CID 170679542

About 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide

2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide (PubChem CID 170679542) has the molecular formula C27H25ClF3N7O3S2 and a molecular weight of 652.12 g/mol. Its IUPAC name is 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide
• PubChem CID: 170679542
• Molecular Formula: C27H25ClF3N7O3S2
• Molecular Weight: 652.12 g/mol
• Exact Mass: 651.11
• IUPAC Name: 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(NCCS(N)(=O)=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C27H25ClF3N7O3S2/c28-17-8-15-22(21(31)20(17)14-2-3-18(30)23-19(14)16(10-32)24(33)42-23)36-26(37-25(15)35-5-7-43(34,39)40)41-12-27-4-1-6-38(27)11-13(29)9-27/h2-3,8,13H,1,4-7,9,11-12,33H2,(H2,34,39,40)(H,35,36,37)/t13-,27+/m1/s1
• InChIKey: WQPSMVXRUWPZLC-QWVSSGJLSA-N
• XLogP: 4.55
• TPSA: 160.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.12
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide?

The IUPAC name of 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide (CID 170679542) is 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide.

What is the SMILES notation for 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide?

The canonical SMILES for 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(NCCS(N)(=O)=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide?

The InChIKey is WQPSMVXRUWPZLC-QWVSSGJLSA-N. The full InChI is InChI=1S/C27H25ClF3N7O3S2/c28-17-8-15-22(21(31)20(17)14-2-3-18(30)23-19(14)16(10-32)24(33)42-23)36-26(37-25(15)35-5-7-43(34,39)40)41-12-27-4-1-6-38(27)11-13(29)9-27/h2-3,8,13H,1,4-7,9,11-12,33H2,(H2,34,39,40)(H,35,36,37)/t13-,27+/m1/s1.

What are the key properties of 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide?

2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide has a molecular weight of 652.12 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide is sourced from PubChem (CID 170679542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).