N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H25N3O6S — CID 41197423

IUPACN-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc(OC)c1
InChIInChI=1S/C25H25N3O6S/c1-31-17-10-15(11-18(12-17)32-2)26-21(29)14-35-25-27-22-19-7-3-4-8-20(19)34-23(22)24(30)28(25)13-16-6-5-9-33-16/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyKNJHVHISARWQAL-INIZCTEOSA-N
MW495.56 g/mol
LogP4.07
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 41197423) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID41197423
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc(OC)c1
InChIInChI=1S/C25H25N3O6S/c1-31-17-10-15(11-18(12-17)32-2)26-21(29)14-35-25-27-22-19-7-3-4-8-20(19)34-23(22)24(30)28(25)13-16-6-5-9-33-16/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyKNJHVHISARWQAL-INIZCTEOSA-N
XLogP4.07
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16832619
N-(1,3-benzodioxol-5-yl)-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41197397
N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579039
N-benzyl-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579054
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578957
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18579243

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 41197423) is N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is KNJHVHISARWQAL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-31-17-10-15(11-18(12-17)32-2)26-21(29)14-35-25-27-22-19-7-3-4-8-20(19)34-23(22)24(30)28(25)13-16-6-5-9-33-16/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 495.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41197423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).