3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

About 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile

3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (PubChem CID 7804245) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name	3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
PubChem CID	7804245
Molecular Formula	C19H19N3O2S2
Molecular Weight	385.51 g/mol
Exact Mass	385.09
IUPAC Name	3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
SMILES	C[C@@H]1CCc2c(sc3nc(SCCC#N)n(Cc4ccco4)c(=O)c23)C1
InChI	InChI=1S/C19H19N3O2S2/c1-12-5-6-14-15(10-12)26-17-16(14)18(23)22(11-13-4-2-8-24-13)19(21-17)25-9-3-7-20/h2,4,8,12H,3,5-6,9-11H2,1H3/t12-/m1/s1
InChIKey	XVVQRPGIUPDKFO-GFCCVEGCSA-N
XLogP	4.23
TPSA	71.82 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile (CID 7804245) is 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile.

What is the SMILES notation for 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

The canonical SMILES for 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is C[C@@H]1CCc2c(sc3nc(SCCC#N)n(Cc4ccco4)c(=O)c23)C1.

What is the InChIKey of 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

The InChIKey is XVVQRPGIUPDKFO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-12-5-6-14-15(10-12)26-17-16(14)18(23)22(11-13-4-2-8-24-13)19(21-17)25-9-3-7-20/h2,4,8,12H,3,5-6,9-11H2,1H3/t12-/m1/s1.

What are the key properties of 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile?

3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile has a molecular weight of 385.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7804245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).