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

C20H19N3O3S2 — CID 4530632

IUPACN-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)NCc3ccco3)n(-c3ccccc3)c(=O)c2S1
InChIInChI=1S/C20H19N3O3S2/c1-13-10-16-18(28-13)19(25)23(14-6-3-2-4-7-14)20(22-16)27-12-17(24)21-11-15-8-5-9-26-15/h2-9,13H,10-12H2,1H3,(H,21,24)
InChIKeyPYEOQXKEUGJSBR-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.27
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4530632) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4530632
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)NCc3ccco3)n(-c3ccccc3)c(=O)c2S1
InChIInChI=1S/C20H19N3O3S2/c1-13-10-16-18(28-13)19(25)23(14-6-3-2-4-7-14)20(22-16)27-12-17(24)21-11-15-8-5-9-26-15/h2-9,13H,10-12H2,1H3,(H,21,24)
InChIKeyPYEOQXKEUGJSBR-UHFFFAOYSA-N
XLogP3.27
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4530632) is N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CC1Cc2nc(SCC(=O)NCc3ccco3)n(-c3ccccc3)c(=O)c2S1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PYEOQXKEUGJSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-13-10-16-18(28-13)19(25)23(14-6-3-2-4-7-14)20(22-16)27-12-17(24)21-11-15-8-5-9-26-15/h2-9,13H,10-12H2,1H3,(H,21,24).
What are the key properties of N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4530632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).