2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol

C38H44F2N8O4S2 — CID 169201910

About 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol

2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol (PubChem CID 169201910) has the molecular formula C38H44F2N8O4S2 and a molecular weight of 778.95 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol
• PubChem CID: 169201910
• Molecular Formula: C38H44F2N8O4S2
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.29
• IUPAC Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol
• SMILES: COC1CN2CCC[C@@]2(COc2nc(N3C4CCC3CN(CC3CCO3)C4)c3c4c(c(-c5ncc(F)c6sc(N)c(C#N)c56)c(F)c3n2)COC4)C1.CS
• InChI: InChI=1S/C37H40F2N8O4S.CH4S/c1-48-22-9-37(6-2-7-46(37)15-22)18-51-36-43-32-29(35(44-36)47-19-3-4-20(47)13-45(12-19)14-21-5-8-50-21)25-17-49-16-24(25)27(30(32)39)31-28-23(10-40)34(41)52-33(28)26(38)11-42-31;1-2/h11,19-22H,2-9,12-18,41H2,1H3;2H,1H3/t19?,20?,21?,22?,37-;/m0./s1
• InChIKey: CDBUSXPYSUPAQF-DRUKBGFJSA-N
• XLogP: 5.29
• TPSA: 135.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol?

The IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol (CID 169201910) is 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol.

What is the SMILES notation for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol?

The canonical SMILES for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol is COC1CN2CCC[C@@]2(COc2nc(N3C4CCC3CN(CC3CCO3)C4)c3c4c(c(-c5ncc(F)c6sc(N)c(C#N)c56)c(F)c3n2)COC4)C1.CS.

What is the InChIKey of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol?

The InChIKey is CDBUSXPYSUPAQF-DRUKBGFJSA-N. The full InChI is InChI=1S/C37H40F2N8O4S.CH4S/c1-48-22-9-37(6-2-7-46(37)15-22)18-51-36-43-32-29(35(44-36)47-19-3-4-20(47)13-45(12-19)14-21-5-8-50-21)25-17-49-16-24(25)27(30(32)39)31-28-23(10-40)34(41)52-33(28)26(38)11-42-31;1-2/h11,19-22H,2-9,12-18,41H2,1H3;2H,1H3/t19?,20?,21?,22?,37-;/m0./s1.

What are the key properties of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol?

2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol has a molecular weight of 778.95 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile;methanethiol is sourced from PubChem (CID 169201910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).