ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate

C23H18F4N4O4S — CID 144966228

About ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate

ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate (PubChem CID 144966228) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate
• PubChem CID: 144966228
• Molecular Formula: C23H18F4N4O4S
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.10
• IUPAC Name: ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate
• SMILES: CCOC(=O)C1=C2CC(NC(=O)OC)CN2C(c2nccs2)=NC12C(F)=C(F)c1c2ccc(F)c1F
• InChI: InChI=1S/C23H18F4N4O4S/c1-3-35-21(32)15-13-8-10(29-22(33)34-2)9-31(13)19(20-28-6-7-36-20)30-23(15)11-4-5-12(24)16(25)14(11)17(26)18(23)27/h4-7,10H,3,8-9H2,1-2H3,(H,29,33)
• InChIKey: PKZISZVMXWMTRB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate?

The IUPAC name of ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate (CID 144966228) is ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate.

What is the SMILES notation for ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate?

The canonical SMILES for ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate is CCOC(=O)C1=C2CC(NC(=O)OC)CN2C(c2nccs2)=NC12C(F)=C(F)c1c2ccc(F)c1F.

What is the InChIKey of ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate?

The InChIKey is PKZISZVMXWMTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-3-35-21(32)15-13-8-10(29-22(33)34-2)9-31(13)19(20-28-6-7-36-20)30-23(15)11-4-5-12(24)16(25)14(11)17(26)18(23)27/h4-7,10H,3,8-9H2,1-2H3,(H,29,33).

What are the key properties of ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate?

ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate has a molecular weight of 522.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate is sourced from PubChem (CID 144966228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).