2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H20N4O4S — CID 50927152

IUPAC2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-10-17-19(22-13)20(27)25(11-16-4-3-9-29-16)21(24-17)30-12-18(26)23-14-5-7-15(28-2)8-6-14/h3-10,22H,11-12H2,1-2H3,(H,23,26)
InChIKeyIWNVBKPUNHSEKV-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.41
Rot. Bonds7

About 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 50927152) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID50927152
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-10-17-19(22-13)20(27)25(11-16-4-3-9-29-16)21(24-17)30-12-18(26)23-14-5-7-15(28-2)8-6-14/h3-10,22H,11-12H2,1-2H3,(H,23,26)
InChIKeyIWNVBKPUNHSEKV-UHFFFAOYSA-N
XLogP3.41
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50927150
2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927136
N-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927217
N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927204
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16511040
3-(furan-2-ylmethyl)-6-methyl-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920987
N-(furan-2-ylmethyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927381
N-ethyl-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927134
N-(3,4-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1143671
methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927583
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 51364094

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 50927152) is 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is IWNVBKPUNHSEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13-10-17-19(22-13)20(27)25(11-16-4-3-9-29-16)21(24-17)30-12-18(26)23-14-5-7-15(28-2)8-6-14/h3-10,22H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 424.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50927152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).