[3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid

C21H13F2N5O3S2 — CID 170165930

About [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid

[3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid (PubChem CID 170165930) has the molecular formula C21H13F2N5O3S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
• PubChem CID: 170165930
• Molecular Formula: C21H13F2N5O3S2
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.04
• IUPAC Name: [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
• SMILES: CCSc1ncc2c3c(c(-c4ncc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C21H13F2N5O3S2/c1-2-32-20-26-4-9-10-6-31-7-11(10)13(15(23)16(9)27-20)17-14-8(3-24)19(28-21(29)30)33-18(14)12(22)5-25-17/h4-5,28H,2,6-7H2,1H3,(H,29,30)
• InChIKey: PHYCRJCIHGGGRX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?

The IUPAC name of [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid (CID 170165930) is [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid.

What is the SMILES notation for [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?

The canonical SMILES for [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid is CCSc1ncc2c3c(c(-c4ncc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3.

What is the InChIKey of [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?

The InChIKey is PHYCRJCIHGGGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O3S2/c1-2-32-20-26-4-9-10-6-31-7-11(10)13(15(23)16(9)27-20)17-14-8(3-24)19(28-21(29)30)33-18(14)12(22)5-25-17/h4-5,28H,2,6-7H2,1H3,(H,29,30).

What are the key properties of [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?

[3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid has a molecular weight of 485.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 170165930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).