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

C22H21N5O4S — CID 41019128

IUPACN-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O4S/c28-20(24-17-6-2-4-8-19(17)27(30)31)14-32-21-16-5-1-3-7-18(16)26(22(29)25-21)13-15-9-11-23-12-10-15/h2,4,6,8-12H,1,3,5,7,13-14H2,(H,24,28)
InChIKeyRBZVXYSJZPHTBE-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.20
Rot. Bonds7

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

N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 41019128) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID41019128
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O4S/c28-20(24-17-6-2-4-8-19(17)27(30)31)14-32-21-16-5-1-3-7-18(16)26(22(29)25-21)13-15-9-11-23-12-10-15/h2,4,6,8-12H,1,3,5,7,13-14H2,(H,24,28)
InChIKeyRBZVXYSJZPHTBE-UHFFFAOYSA-N
XLogP3.20
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 26843670
2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29057814
N-(3-methylphenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518752
N-(2-fluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677765
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7192093
2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 7192092
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41019277
N-(2-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41019212
N-(2-chlorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246286
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518929
2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41019181
N-(2-methoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677739

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 41019128) is N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is RBZVXYSJZPHTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c28-20(24-17-6-2-4-8-19(17)27(30)31)14-32-21-16-5-1-3-7-18(16)26(22(29)25-21)13-15-9-11-23-12-10-15/h2,4,6,8-12H,1,3,5,7,13-14H2,(H,24,28).
What are the key properties of N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41019128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).