N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide

C21H24ClFN4O4S — CID 26183816

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide (PubChem CID 26183816) has the molecular formula C21H24ClFN4O4S and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 26183816
• Molecular Formula: C21H24ClFN4O4S
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.12
• IUPAC Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide
• SMILES: COCCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H24ClFN4O4S/c1-11(2)10-27-18(24)16(19(28)25-21(27)30)26(7-4-8-31-3)20(29)17-15(22)13-6-5-12(23)9-14(13)32-17/h5-6,9,11H,4,7-8,10,24H2,1-3H3,(H,25,28,30)
• InChIKey: HTPNGSSEAIFEIJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 110.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide (CID 26183816) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide is COCCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide?

The InChIKey is HTPNGSSEAIFEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O4S/c1-11(2)10-27-18(24)16(19(28)25-21(27)30)26(7-4-8-31-3)20(29)17-15(22)13-6-5-12(23)9-14(13)32-17/h5-6,9,11H,4,7-8,10,24H2,1-3H3,(H,25,28,30).

What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide?

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 26183816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).