N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C21H27N5O2S2 — CID 55784152

About N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 55784152) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 55784152
• Molecular Formula: C21H27N5O2S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.16
• IUPAC Name: N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: CCN(CC)c1ccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cn1
• InChI: InChI=1S/C21H27N5O2S2/c1-6-26(7-2)17-9-8-15(10-22-17)23-19(27)14(5)29-11-16-24-20(28)18-12(3)13(4)30-21(18)25-16/h8-10,14H,6-7,11H2,1-5H3,(H,23,27)(H,24,25,28)
• InChIKey: VBXZATKDIHJHNX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 55784152) is N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is CCN(CC)c1ccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cn1.

What is the InChIKey of N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is VBXZATKDIHJHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-6-26(7-2)17-9-8-15(10-22-17)23-19(27)14(5)29-11-16-24-20(28)18-12(3)13(4)30-21(18)25-16/h8-10,14H,6-7,11H2,1-5H3,(H,23,27)(H,24,25,28).

What are the key properties of N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 445.61 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 55784152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).