methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21N3O6S — CID 135734727

About methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135734727) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 135734727
• Molecular Formula: C18H21N3O6S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.12
• IUPAC Name: methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)n1
• InChI: InChI=1S/C18H21N3O6S/c1-8-14(17(25)27-5)9(2)19-15(8)16(24)10(3)28-18-20-11(6-12(22)21-18)7-13(23)26-4/h6,10,19H,7H2,1-5H3,(H,20,21,22)/t10-/m0/s1
• InChIKey: QZDUIMAKFMTHQX-JTQLQIEISA-N
• XLogP: 1.58
• TPSA: 131.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135734727) is methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)n1.

What is the InChIKey of methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is QZDUIMAKFMTHQX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-8-14(17(25)27-5)9(2)19-15(8)16(24)10(3)28-18-20-11(6-12(22)21-18)7-13(23)26-4/h6,10,19H,7H2,1-5H3,(H,20,21,22)/t10-/m0/s1.

What are the key properties of methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135734727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).