ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H21N3O3S — CID 92690432

About ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92690432) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 92690432
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)N[C@H]1c1cccs1
• InChI: InChI=1S/C20H21N3O3S/c1-2-26-19(24)17-14(12-23-10-9-13-6-3-4-7-15(13)23)21-20(25)22-18(17)16-8-5-11-27-16/h3-8,11,18H,2,9-10,12H2,1H3,(H2,21,22,25)/t18-/m0/s1
• InChIKey: HYFLFCBXYMGOQF-SFHVURJKSA-N
• XLogP: 2.98
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92690432) is ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)N[C@H]1c1cccs1.

What is the InChIKey of ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HYFLFCBXYMGOQF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-26-19(24)17-14(12-23-10-9-13-6-3-4-7-15(13)23)21-20(25)22-18(17)16-8-5-11-27-16/h3-8,11,18H,2,9-10,12H2,1H3,(H2,21,22,25)/t18-/m0/s1.

What are the key properties of ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92690432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).