[(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate

C21H21N5O7S — CID 39977290

About [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate

[(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 39977290) has the molecular formula C21H21N5O7S and a molecular weight of 487.49 g/mol. Its IUPAC name is [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 39977290
• Molecular Formula: C21H21N5O7S
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.12
• IUPAC Name: [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2cc3c(OC)nc(N)nc3s2)NC(=O)N[C@@H]1c1ccc(C)o1
• InChI: InChI=1S/C21H21N5O7S/c1-4-31-19(28)14-11(23-21(29)24-15(14)12-6-5-9(2)33-12)8-32-18(27)13-7-10-16(30-3)25-20(22)26-17(10)34-13/h5-7,15H,4,8H2,1-3H3,(H2,22,25,26)(H2,23,24,29)/t15-/m1/s1
• InChIKey: IUTSKIKDMDNAOD-OAHLLOKOSA-N
• XLogP: 2.21
• TPSA: 167.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate (CID 39977290) is [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc3c(OC)nc(N)nc3s2)NC(=O)N[C@@H]1c1ccc(C)o1.

What is the InChIKey of [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is IUTSKIKDMDNAOD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N5O7S/c1-4-31-19(28)14-11(23-21(29)24-15(14)12-6-5-9(2)33-12)8-32-18(27)13-7-10-16(30-3)25-20(22)26-17(10)34-13/h5-7,15H,4,8H2,1-3H3,(H2,22,25,26)(H2,23,24,29)/t15-/m1/s1.

What are the key properties of [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate?

[(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 39977290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).