2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C25H25N3O3S2 — CID 2882599

IUPAC2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C25H25N3O3S2/c1-2-16-10-11-19-20(13-16)33-23-22(19)24(30)28(17-7-4-3-5-8-17)25(27-23)32-15-21(29)26-14-18-9-6-12-31-18/h3-9,12,16H,2,10-11,13-15H2,1H3,(H,26,29)
InChIKeySOLULFIFMCVEHX-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.96
Rot. Bonds7

About 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2882599) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID2882599
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C25H25N3O3S2/c1-2-16-10-11-19-20(13-16)33-23-22(19)24(30)28(17-7-4-3-5-8-17)25(27-23)32-15-21(29)26-14-18-9-6-12-31-18/h3-9,12,16H,2,10-11,13-15H2,1H3,(H,26,29)
InChIKeySOLULFIFMCVEHX-UHFFFAOYSA-N
XLogP4.96
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 2882599) is 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SOLULFIFMCVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-2-16-10-11-19-20(13-16)33-23-22(19)24(30)28(17-7-4-3-5-8-17)25(27-23)32-15-21(29)26-14-18-9-6-12-31-18/h3-9,12,16H,2,10-11,13-15H2,1H3,(H,26,29).
What are the key properties of 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 479.63 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2882599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).