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

C21H17N3O2S2 — CID 2301911

IUPACN-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCc1ccccc1
InChIInChI=1S/C21H17N3O2S2/c25-17(22-11-14-7-3-1-4-8-14)13-28-21-23-19(26)18-16(12-27-20(18)24-21)15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,22,25)(H,23,24,26)
InChIKeyUEYZPHWPVGWOGF-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.06
Rot. Bonds6

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

N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2301911) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2301911
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCc1ccccc1
InChIInChI=1S/C21H17N3O2S2/c25-17(22-11-14-7-3-1-4-8-14)13-28-21-23-19(26)18-16(12-27-20(18)24-21)15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,22,25)(H,23,24,26)
InChIKeyUEYZPHWPVGWOGF-UHFFFAOYSA-N
XLogP4.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
N-(2-chloro-3-pyridinyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2100463
N-(9-ethylcarbazol-3-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2102244
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7246640
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2469190
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 2301911) is N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is UEYZPHWPVGWOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-17(22-11-14-7-3-1-4-8-14)13-28-21-23-19(26)18-16(12-27-20(18)24-21)15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,22,25)(H,23,24,26).
What are the key properties of N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2301911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).