2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C22H23N3O4S2 — CID 3516389

IUPAC2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H23N3O4S2/c1-2-28-11-6-10-25-21(27)20-19(16-8-3-4-9-17(16)31-20)24-22(25)30-14-18(26)23-13-15-7-5-12-29-15/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3,(H,23,26)
InChIKeyMFQZXYBMMXSVSL-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.04
Rot. Bonds10

About 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3516389) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3516389
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H23N3O4S2/c1-2-28-11-6-10-25-21(27)20-19(16-8-3-4-9-17(16)31-20)24-22(25)30-14-18(26)23-13-15-7-5-12-29-15/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3,(H,23,26)
InChIKeyMFQZXYBMMXSVSL-UHFFFAOYSA-N
XLogP4.04
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3516389) is 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is MFQZXYBMMXSVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-2-28-11-6-10-25-21(27)20-19(16-8-3-4-9-17(16)31-20)24-22(25)30-14-18(26)23-13-15-7-5-12-29-15/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3516389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).