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

C22H17N5O3S2 — CID 71601390

IUPACN-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccoc2)cn1
InChIInChI=1S/C22H17N5O3S2/c28-18(26-21-23-10-15(11-24-21)14-6-8-30-12-14)13-32-22-25-17-7-9-31-19(17)20(29)27(22)16-4-2-1-3-5-16/h1-6,8,10-12H,7,9,13H2,(H,23,24,26,28)
InChIKeyATXBDKTTWBQMMZ-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.66
Rot. Bonds6

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

N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 71601390) has the molecular formula C22H17N5O3S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID71601390
Molecular FormulaC22H17N5O3S2
Molecular Weight463.54 g/mol
Exact Mass463.08
IUPAC NameN-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccoc2)cn1
InChIInChI=1S/C22H17N5O3S2/c28-18(26-21-23-10-15(11-24-21)14-6-8-30-12-14)13-32-22-25-17-7-9-31-19(17)20(29)27(22)16-4-2-1-3-5-16/h1-6,8,10-12H,7,9,13H2,(H,23,24,26,28)
InChIKeyATXBDKTTWBQMMZ-UHFFFAOYSA-N
XLogP3.66
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 71601390) is N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccoc2)cn1.
What is the InChIKey of N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ATXBDKTTWBQMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S2/c28-18(26-21-23-10-15(11-24-21)14-6-8-30-12-14)13-32-22-25-17-7-9-31-19(17)20(29)27(22)16-4-2-1-3-5-16/h1-6,8,10-12H,7,9,13H2,(H,23,24,26,28).
What are the key properties of N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 463.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 71601390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).