ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H22N4O4S2 — CID 42902462

About ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42902462) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 42902462
• Molecular Formula: C22H22N4O4S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.11
• IUPAC Name: ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2CC)NC(=O)NC1c1cccs1
• InChI: InChI=1S/C22H22N4O4S2/c1-3-26-19(27)13-8-5-6-9-14(13)24-22(26)32-12-15-17(20(28)30-4-2)18(25-21(29)23-15)16-10-7-11-31-16/h5-11,18H,3-4,12H2,1-2H3,(H2,23,25,29)
• InChIKey: MSUKTOJATSBUAA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42902462) is ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2CC)NC(=O)NC1c1cccs1.

What is the InChIKey of ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MSUKTOJATSBUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-3-26-19(27)13-8-5-6-9-14(13)24-22(26)32-12-15-17(20(28)30-4-2)18(25-21(29)23-15)16-10-7-11-31-16/h5-11,18H,3-4,12H2,1-2H3,(H2,23,25,29).

What are the key properties of ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).