methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate

C19H15N3O7S — CID 121027635

About methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate

methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 121027635) has the molecular formula C19H15N3O7S and a molecular weight of 429.41 g/mol. Its IUPAC name is methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 121027635
• Molecular Formula: C19H15N3O7S
• Molecular Weight: 429.41 g/mol
• Exact Mass: 429.06
• IUPAC Name: methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1ccsc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
• InChI: InChI=1S/C19H15N3O7S/c1-27-18(25)11-4-5-30-16(11)21-15(23)12-7-20-19(26)22(17(12)24)8-10-2-3-13-14(6-10)29-9-28-13/h2-7H,8-9H2,1H3,(H,20,26)(H,21,23)
• InChIKey: UWPNRLZXDCHLOI-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.41
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate (CID 121027635) is methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.

What is the InChIKey of methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is UWPNRLZXDCHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7S/c1-27-18(25)11-4-5-30-16(11)21-15(23)12-7-20-19(26)22(17(12)24)8-10-2-3-13-14(6-10)29-9-28-13/h2-7H,8-9H2,1H3,(H,20,26)(H,21,23).

What are the key properties of methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate?

methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 429.41 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 121027635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).