[3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid

C23H16F2N4O6S2 — CID 174188396

About [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid

[3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid (PubChem CID 174188396) has the molecular formula C23H16F2N4O6S2 and a molecular weight of 546.53 g/mol. Its IUPAC name is [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid
• PubChem CID: 174188396
• Molecular Formula: C23H16F2N4O6S2
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.05
• IUPAC Name: [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid
• SMILES: CCS(=O)(=O)c1nc(OC)c2c3c(c(-c4c(F)ccc5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C23H16F2N4O6S2/c1-3-37(32,33)22-27-19-16(20(28-22)34-2)11-8-35-7-10(11)15(18(19)25)17-12(24)4-5-13-14(17)9(6-26)21(36-13)29-23(30)31/h4-5,29H,3,7-8H2,1-2H3,(H,30,31)
• InChIKey: PXSUOXOQEBXFLO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 151.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid?

The IUPAC name of [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid (CID 174188396) is [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid.

What is the SMILES notation for [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid?

The canonical SMILES for [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid is CCS(=O)(=O)c1nc(OC)c2c3c(c(-c4c(F)ccc5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3.

What is the InChIKey of [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid?

The InChIKey is PXSUOXOQEBXFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O6S2/c1-3-37(32,33)22-27-19-16(20(28-22)34-2)11-8-35-7-10(11)15(18(19)25)17-12(24)4-5-13-14(17)9(6-26)21(36-13)29-23(30)31/h4-5,29H,3,7-8H2,1-2H3,(H,30,31).

What are the key properties of [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid?

[3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid has a molecular weight of 546.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-4-(3-ethylsulfonyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-5-fluoro-1-benzothiophen-2-yl]carbamic acid is sourced from PubChem (CID 174188396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).