N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C25H25N3O2S2 — CID 40903509

IUPACN-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C25H25N3O2S2/c1-15-20(16-8-6-5-7-9-16)21-22(30)27-24(28-23(21)32-15)31-14-19(29)26-18-12-10-17(11-13-18)25(2,3)4/h5-13H,14H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyGUDVFMCAUYEUDN-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.99
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 40903509) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID40903509
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC NameN-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C25H25N3O2S2/c1-15-20(16-8-6-5-7-9-16)21-22(30)27-24(28-23(21)32-15)31-14-19(29)26-18-12-10-17(11-13-18)25(2,3)4/h5-13H,14H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyGUDVFMCAUYEUDN-UHFFFAOYSA-N
XLogP5.99
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861242
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40861271
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 40861143
N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7599166
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861132

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 40903509) is N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1sc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GUDVFMCAUYEUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-15-20(16-8-6-5-7-9-16)21-22(30)27-24(28-23(21)32-15)31-14-19(29)26-18-12-10-17(11-13-18)25(2,3)4/h5-13H,14H2,1-4H3,(H,26,29)(H,27,28,30).
What are the key properties of N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 463.63 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 40903509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).