N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C23H19N3O5S2 — CID 1045475

IUPACN-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C23H19N3O5S2/c1-3-8-26-22(28)20-15(16-6-4-13(2)31-16)10-32-21(20)25-23(26)33-11-19(27)24-14-5-7-17-18(9-14)30-12-29-17/h3-7,9-10H,1,8,11-12H2,2H3,(H,24,27)
InChIKeySACPDZZKIAGRPS-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.67
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1045475) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID1045475
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C23H19N3O5S2/c1-3-8-26-22(28)20-15(16-6-4-13(2)31-16)10-32-21(20)25-23(26)33-11-19(27)24-14-5-7-17-18(9-14)30-12-29-17/h3-7,9-10H,1,8,11-12H2,2H3,(H,24,27)
InChIKeySACPDZZKIAGRPS-UHFFFAOYSA-N
XLogP4.67
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239086
2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1045490
N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2239068
2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 2243033
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3898826
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 982618
N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239077
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4847461
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2404295
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883902
propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 44640330

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 1045475) is N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)o3)c2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SACPDZZKIAGRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c1-3-8-26-22(28)20-15(16-6-4-13(2)31-16)10-32-21(20)25-23(26)33-11-19(27)24-14-5-7-17-18(9-14)30-12-29-17/h3-7,9-10H,1,8,11-12H2,2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 481.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1045475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).