tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate

C31H31ClF3N5O4S — CID 174184909

About tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate (PubChem CID 174184909) has the molecular formula C31H31ClF3N5O4S and a molecular weight of 662.13 g/mol. Its IUPAC name is tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate
• PubChem CID: 174184909
• Molecular Formula: C31H31ClF3N5O4S
• Molecular Weight: 662.13 g/mol
• Exact Mass: 661.17
• IUPAC Name: tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate
• SMILES: C/N=C/c1c(NC(=O)OC(C)(C)C)sc2c(F)ccc(-c3c(Cl)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H31ClF3N5O4S/c1-30(2,3)44-29(42)39-27-18(12-36-4)21-16(6-7-20(34)25(21)45-27)22-19(32)10-17-24(23(22)35)37-28(38-26(17)41)43-14-31-8-5-9-40(31)13-15(33)11-31/h6-7,10,12,15H,5,8-9,11,13-14H2,1-4H3,(H,39,42)(H,37,38,41)/b36-12+/t15-,31+/m1/s1
• InChIKey: DLGHIKDWJQLORI-HJGXUZJZSA-N
• XLogP: 7.09
• TPSA: 108.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.13
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate (CID 174184909) is tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate is C/N=C/c1c(NC(=O)OC(C)(C)C)sc2c(F)ccc(-c3c(Cl)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate?

The InChIKey is DLGHIKDWJQLORI-HJGXUZJZSA-N. The full InChI is InChI=1S/C31H31ClF3N5O4S/c1-30(2,3)44-29(42)39-27-18(12-36-4)21-16(6-7-20(34)25(21)45-27)22-19(32)10-17-24(23(22)35)37-28(38-26(17)41)43-14-31-8-5-9-40(31)13-15(33)11-31/h6-7,10,12,15H,5,8-9,11,13-14H2,1-4H3,(H,39,42)(H,37,38,41)/b36-12+/t15-,31+/m1/s1.

What are the key properties of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate has a molecular weight of 662.13 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-7-fluoro-3-(methyliminomethyl)-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 174184909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).