2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide

C26H23N3O4S — CID 22424364

IUPAC2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)NCCCc1ccccc1
InChIInChI=1S/C26H23N3O4S/c30-22(27-14-6-10-18-8-2-1-3-9-18)17-28-23-20-12-4-5-13-21(20)34-24(23)25(31)29(26(28)32)16-19-11-7-15-33-19/h1-5,7-9,11-13,15H,6,10,14,16-17H2,(H,27,30)
InChIKeyPZPHYGAIAOYCPB-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.77
Rot. Bonds8

About 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide

2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 22424364) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID22424364
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)NCCCc1ccccc1
InChIInChI=1S/C26H23N3O4S/c30-22(27-14-6-10-18-8-2-1-3-9-18)17-28-23-20-12-4-5-13-21(20)34-24(23)25(31)29(26(28)32)16-19-11-7-15-33-19/h1-5,7-9,11-13,15H,6,10,14,16-17H2,(H,27,30)
InChIKeyPZPHYGAIAOYCPB-UHFFFAOYSA-N
XLogP3.77
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875616
N-(4-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 18591295
N-(4-ethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 18591293
N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane
CID 157468884
2-(3-benzyl-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl)-N-cyclohexylacetamide
CID 16811790
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 22429523
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(3-phenylpropyl)acetamide
CID 51046638
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(3-phenylpropyl)acetamide
CID 46860998
N-(2-methoxy-4-methylphenyl)-2-[3-[(5-methylfuran-2-yl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 71263801
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2669103
2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 6502140
1-[2-(2-fluoroanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 22430102

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide (CID 22424364) is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide is O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)NCCCc1ccccc1.
What is the InChIKey of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is PZPHYGAIAOYCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-22(27-14-6-10-18-8-2-1-3-9-18)17-28-23-20-12-4-5-13-21(20)34-24(23)25(31)29(26(28)32)16-19-11-7-15-33-19/h1-5,7-9,11-13,15H,6,10,14,16-17H2,(H,27,30).
What are the key properties of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 473.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 22424364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).