N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C20H15N3O4S — CID 2003199

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIInChI=1S/C20H15N3O4S/c1-11-21-18-13-4-2-3-5-14(13)27-19(18)20(22-11)28-9-17(24)23-12-6-7-15-16(8-12)26-10-25-15/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyVUVTYZXPPCGOQY-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.14
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 2003199) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID2003199
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIInChI=1S/C20H15N3O4S/c1-11-21-18-13-4-2-3-5-14(13)27-19(18)20(22-11)28-9-17(24)23-12-6-7-15-16(8-12)26-10-25-15/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyVUVTYZXPPCGOQY-UHFFFAOYSA-N
XLogP4.14
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2015026
N-(3-fluoro-4-methylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 665555
N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2021080
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4314562
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
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
N-(1,3-benzodioxol-5-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5223438
N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1138708
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18590945
N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852129
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 2003199) is N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is VUVTYZXPPCGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-11-21-18-13-4-2-3-5-14(13)27-19(18)20(22-11)28-9-17(24)23-12-6-7-15-16(8-12)26-10-25-15/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 393.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 2003199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).