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

C19H20FN3O2S2 — CID 7599166

IUPACN-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)NC(C)(C)C)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2S2/c1-10-14(11-5-7-12(20)8-6-11)15-16(25)21-18(22-17(15)27-10)26-9-13(24)23-19(2,3)4/h5-8H,9H2,1-4H3,(H,23,24)(H,21,22,25)
InChIKeyZZTWLNPJYKFYHP-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.11
Rot. Bonds4

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

N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 7599166) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID7599166
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC NameN-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)NC(C)(C)C)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2S2/c1-10-14(11-5-7-12(20)8-6-11)15-16(25)21-18(22-17(15)27-10)26-9-13(24)23-19(2,3)4/h5-8H,9H2,1-4H3,(H,23,24)(H,21,22,25)
InChIKeyZZTWLNPJYKFYHP-UHFFFAOYSA-N
XLogP4.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899460
N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530534
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
butyl 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18269676
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
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
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 7599166) is N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1sc2nc(SCC(=O)NC(C)(C)C)[nH]c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ZZTWLNPJYKFYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-10-14(11-5-7-12(20)8-6-11)15-16(25)21-18(22-17(15)27-10)26-9-13(24)23-19(2,3)4/h5-8H,9H2,1-4H3,(H,23,24)(H,21,22,25).
What are the key properties of N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 405.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7599166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).