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

C22H21N3O4S2 — CID 3236569

IUPAC2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1
InChIInChI=1S/C22H21N3O4S2/c26-18(23-11-14-5-3-9-28-14)13-30-22-24-19-16-7-1-2-8-17(16)31-20(19)21(27)25(22)12-15-6-4-10-29-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,23,26)
InChIKeyNWVKTMDHDKJSPD-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.64
Rot. Bonds7

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

2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3236569) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3236569
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1
InChIInChI=1S/C22H21N3O4S2/c26-18(23-11-14-5-3-9-28-14)13-30-22-24-19-16-7-1-2-8-17(16)31-20(19)21(27)25(22)12-15-6-4-10-29-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,23,26)
InChIKeyNWVKTMDHDKJSPD-UHFFFAOYSA-N
XLogP3.64
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3236569) is 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1.
What is the InChIKey of 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NWVKTMDHDKJSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c26-18(23-11-14-5-3-9-28-14)13-30-22-24-19-16-7-1-2-8-17(16)31-20(19)21(27)25(22)12-15-6-4-10-29-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,23,26).
What are the key properties of 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 455.56 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3236569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).