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

C15H13N3O2S2 — CID 17449873

IUPACN-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C15H13N3O2S2/c1-9-4-2-3-5-11(9)16-12(19)8-22-15-17-13(20)10-6-7-21-14(10)18-15/h2-7H,8H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyXHERJHOGUJXGGL-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.02
Rot. Bonds4

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

N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 17449873) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID17449873
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC NameN-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C15H13N3O2S2/c1-9-4-2-3-5-11(9)16-12(19)8-22-15-17-13(20)10-6-7-21-14(10)18-15/h2-7H,8H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyXHERJHOGUJXGGL-UHFFFAOYSA-N
XLogP3.02
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40738432
N-(3-chlorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738422
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-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27189855
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17449472
N-(3-chloro-4-fluorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738378
N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456
N-(4-fluoro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135732855
N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 137119586
N-(2-ethoxyphenyl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135657738

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 17449873) is N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1ccccc1NC(=O)CSc1nc2sccc2c(=O)[nH]1.
What is the InChIKey of N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is XHERJHOGUJXGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-9-4-2-3-5-11(9)16-12(19)8-22-15-17-13(20)10-6-7-21-14(10)18-15/h2-7H,8H2,1H3,(H,16,19)(H,17,18,20).
What are the key properties of N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 331.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 17449873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).