2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C22H27N5O5S — CID 18578712

IUPAC2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N5O5S/c28-20(23-16-4-3-5-17(14-16)27(30)31)15-33-21-18-6-1-2-7-19(18)26(22(29)24-21)9-8-25-10-12-32-13-11-25/h3-5,14H,1-2,6-13,15H2,(H,23,28)
InChIKeyGDXOWGRSSHPVIC-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.09
Rot. Bonds8

About 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 18578712) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID18578712
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N5O5S/c28-20(23-16-4-3-5-17(14-16)27(30)31)15-33-21-18-6-1-2-7-19(18)26(22(29)24-21)9-8-25-10-12-32-13-11-25/h3-5,14H,1-2,6-13,15H2,(H,23,28)
InChIKeyGDXOWGRSSHPVIC-UHFFFAOYSA-N
XLogP2.09
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 18578712) is 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is GDXOWGRSSHPVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c28-20(23-16-4-3-5-17(14-16)27(30)31)15-33-21-18-6-1-2-7-19(18)26(22(29)24-21)9-8-25-10-12-32-13-11-25/h3-5,14H,1-2,6-13,15H2,(H,23,28).
What are the key properties of 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 473.56 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 18578712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).