diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium

C22H25N2O3S+ — CID 7196553

About diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium

diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium (PubChem CID 7196553) has the molecular formula C22H25N2O3S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium.

Molecular Properties

• Compound Name: diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium
• PubChem CID: 7196553
• Molecular Formula: C22H25N2O3S+
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.16
• IUPAC Name: diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium
• SMILES: CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cccs1
• InChI: InChI=1S/C22H24N2O3S/c1-4-23(5-2)10-11-24-19(17-7-6-12-28-17)18-20(25)15-13-14(3)8-9-16(15)27-21(18)22(24)26/h6-9,12-13,19H,4-5,10-11H2,1-3H3/p+1/t19-/m0/s1
• InChIKey: LVFQDQKLQYIAEG-IBGZPJMESA-O
• XLogP: 2.63
• TPSA: 54.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium?

The IUPAC name of diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium (CID 7196553) is diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium.

What is the SMILES notation for diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium?

The canonical SMILES for diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cccs1.

What is the InChIKey of diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium?

The InChIKey is LVFQDQKLQYIAEG-IBGZPJMESA-O. The full InChI is InChI=1S/C22H24N2O3S/c1-4-23(5-2)10-11-24-19(17-7-6-12-28-17)18-20(25)15-13-14(3)8-9-16(15)27-21(18)22(24)26/h6-9,12-13,19H,4-5,10-11H2,1-3H3/p+1/t19-/m0/s1.

What are the key properties of diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium?

diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium has a molecular weight of 397.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[(1R)-7-methyl-3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl]azanium is sourced from PubChem (CID 7196553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).