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

C14H9ClN4O4S2 — CID 27189855

IUPACN-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sccc2c(=O)[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H9ClN4O4S2/c15-9-2-1-7(19(22)23)5-10(9)16-11(20)6-25-14-17-12(21)8-3-4-24-13(8)18-14/h1-5H,6H2,(H,16,20)(H,17,18,21)
InChIKeyDILVQGYAHCJAHN-UHFFFAOYSA-N
MW396.84 g/mol
LogP3.28
Rot. Bonds5

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

N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 27189855) has the molecular formula C14H9ClN4O4S2 and a molecular weight of 396.84 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID27189855
Molecular FormulaC14H9ClN4O4S2
Molecular Weight396.84 g/mol
Exact Mass395.98
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sccc2c(=O)[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H9ClN4O4S2/c15-9-2-1-7(19(22)23)5-10(9)16-11(20)6-25-14-17-12(21)8-3-4-24-13(8)18-14/h1-5H,6H2,(H,16,20)(H,17,18,21)
InChIKeyDILVQGYAHCJAHN-UHFFFAOYSA-N
XLogP3.28
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-chloro-4-fluorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738378
N-(3-chlorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738422
N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17449873
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40738432
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 39004073
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35960752
N-(2-chloro-4-nitrophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135497473
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587041
N-(2-chloro-5-nitrophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591556
N-(2-chloro-5-nitrophenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725885

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 27189855) is N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sccc2c(=O)[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is DILVQGYAHCJAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4S2/c15-9-2-1-7(19(22)23)5-10(9)16-11(20)6-25-14-17-12(21)8-3-4-24-13(8)18-14/h1-5H,6H2,(H,16,20)(H,17,18,21).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 396.84 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27189855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).