3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H16N2O2S2 — CID 7953831

IUPAC3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3
InChIInChI=1S/C16H16N2O2S2/c1-21-16-17-14-13(11-6-2-3-7-12(11)22-14)15(19)18(16)9-10-5-4-8-20-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyGUUVAOQRYMBWHM-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.70
Rot. Bonds3

About 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7953831) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7953831
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3
InChIInChI=1S/C16H16N2O2S2/c1-21-16-17-14-13(11-6-2-3-7-12(11)22-14)15(19)18(16)9-10-5-4-8-20-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyGUUVAOQRYMBWHM-UHFFFAOYSA-N
XLogP3.70
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Analyze 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3786838
2-(2-ethoxyethylsulfanyl)-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953827
3-(furan-2-ylmethyl)-2-(oxan-2-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3392108
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577370
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 31562538
N-carbamoyl-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 42987072
N-(2-fluorophenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3825058
3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17422349
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37284627
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2099278
2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 31104620
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7953831) is 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GUUVAOQRYMBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-21-16-17-14-13(11-6-2-3-7-12(11)22-14)15(19)18(16)9-10-5-4-8-20-10/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7953831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).