N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C19H18N4O3S2 — CID 4530637

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SC(C)C3)no1
InChIInChI=1S/C19H18N4O3S2/c1-11-8-15(22-26-11)21-16(24)10-27-19-20-14-9-12(2)28-17(14)18(25)23(19)13-6-4-3-5-7-13/h3-8,12H,9-10H2,1-2H3,(H,21,22,24)
InChIKeyZPFSICAETXATDG-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.30
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4530637) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4530637
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SC(C)C3)no1
InChIInChI=1S/C19H18N4O3S2/c1-11-8-15(22-26-11)21-16(24)10-27-19-20-14-9-12(2)28-17(14)18(25)23(19)13-6-4-3-5-7-13/h3-8,12H,9-10H2,1-2H3,(H,21,22,24)
InChIKeyZPFSICAETXATDG-UHFFFAOYSA-N
XLogP3.30
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4530637) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SC(C)C3)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZPFSICAETXATDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-11-8-15(22-26-11)21-16(24)10-27-19-20-14-9-12(2)28-17(14)18(25)23(19)13-6-4-3-5-7-13/h3-8,12H,9-10H2,1-2H3,(H,21,22,24).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4530637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).