N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C20H18N4O3S — CID 27371767

IUPACN-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccco2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C20H18N4O3S/c1-24-19(26)18-17(15(11-22-18)13-6-3-2-4-7-13)23-20(24)28-12-16(25)21-10-14-8-5-9-27-14/h2-9,11,22H,10,12H2,1H3,(H,21,25)
InChIKeyVWERMJQVZCREBQ-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.93
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 27371767) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID27371767
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccco2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C20H18N4O3S/c1-24-19(26)18-17(15(11-22-18)13-6-3-2-4-7-13)23-20(24)28-12-16(25)21-10-14-8-5-9-27-14/h2-9,11,22H,10,12H2,1H3,(H,21,25)
InChIKeyVWERMJQVZCREBQ-UHFFFAOYSA-N
XLogP2.93
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 27371767) is N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccco2)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is VWERMJQVZCREBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-24-19(26)18-17(15(11-22-18)13-6-3-2-4-7-13)23-20(24)28-12-16(25)21-10-14-8-5-9-27-14/h2-9,11,22H,10,12H2,1H3,(H,21,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 394.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27371767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).