N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide

C17H24N4O3S2 — CID 17370801

About N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide

N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 17370801) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 17370801
• Molecular Formula: C17H24N4O3S2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.13
• IUPAC Name: N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N(C)C)sc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c12
• InChI: InChI=1S/C17H24N4O3S2/c1-11-12-14(26-13(11)16(23)19(2)3)18-17(25)21(15(12)22)6-4-5-20-7-9-24-10-8-20/h4-10H2,1-3H3,(H,18,25)
• InChIKey: DPRNKBLAWHTJFO-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 70.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 17370801) is N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c12.

What is the InChIKey of N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is DPRNKBLAWHTJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-11-12-14(26-13(11)16(23)19(2)3)18-17(25)21(15(12)22)6-4-5-20-7-9-24-10-8-20/h4-10H2,1-3H3,(H,18,25).

What are the key properties of N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?

N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,5-trimethyl-3-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 17370801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).