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

C21H16N4O5S2 — CID 23409383

IUPACN-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O5S2/c1-30-13-7-8-15(16(9-13)25(28)29)22-17(26)11-32-21-23-19(27)18-14(10-31-20(18)24-21)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyYKXMVVUBMQSZLX-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.30
Rot. Bonds7

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

N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 23409383) has the molecular formula C21H16N4O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID23409383
Molecular FormulaC21H16N4O5S2
Molecular Weight468.52 g/mol
Exact Mass468.06
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O5S2/c1-30-13-7-8-15(16(9-13)25(28)29)22-17(26)11-32-21-23-19(27)18-14(10-31-20(18)24-21)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyYKXMVVUBMQSZLX-UHFFFAOYSA-N
XLogP4.30
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
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-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135399434
N-(2-chloro-3-pyridinyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2100463
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 23409383) is N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is YKXMVVUBMQSZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S2/c1-30-13-7-8-15(16(9-13)25(28)29)22-17(26)11-32-21-23-19(27)18-14(10-31-20(18)24-21)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 468.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 23409383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).