2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

C22H17N5O4S2 — CID 6892545

IUPAC2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)N/N=C/c4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H17N5O4S2/c1-13-5-7-15(8-6-13)17-11-32-21-19(17)20(29)24-22(25-21)33-12-18(28)26-23-10-14-3-2-4-16(9-14)27(30)31/h2-11H,12H2,1H3,(H,26,28)(H,24,25,29)/b23-10+
InChIKeyLVDITGRUOMPNAL-AUEPDCJTSA-N
MW479.54 g/mol
LogP4.11
Rot. Bonds7

About 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 6892545) has the molecular formula C22H17N5O4S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID6892545
Molecular FormulaC22H17N5O4S2
Molecular Weight479.54 g/mol
Exact Mass479.07
IUPAC Name2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)N/N=C/c4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H17N5O4S2/c1-13-5-7-15(8-6-13)17-11-32-21-19(17)20(29)24-22(25-21)33-12-18(28)26-23-10-14-3-2-4-16(9-14)27(30)31/h2-11H,12H2,1H3,(H,26,28)(H,24,25,29)/b23-10+
InChIKeyLVDITGRUOMPNAL-AUEPDCJTSA-N
XLogP4.11
TPSA130.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 23409383
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31707459
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528404
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 4299736
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 6892545) is 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is Cc1ccc(-c2csc3nc(SCC(=O)N/N=C/c4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LVDITGRUOMPNAL-AUEPDCJTSA-N. The full InChI is InChI=1S/C22H17N5O4S2/c1-13-5-7-15(8-6-13)17-11-32-21-19(17)20(29)24-22(25-21)33-12-18(28)26-23-10-14-3-2-4-16(9-14)27(30)31/h2-11H,12H2,1H3,(H,26,28)(H,24,25,29)/b23-10+.
What are the key properties of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 479.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6892545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).