(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H18N2O2S — CID 7276105

IUPAC(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccco2)N3)C1
InChIInChI=1S/C16H18N2O2S/c1-2-9-5-6-10-12(8-9)21-16-13(10)15(19)17-14(18-16)11-4-3-7-20-11/h3-4,7,9,14,18H,2,5-6,8H2,1H3,(H,17,19)/t9-,14+/m1/s1
InChIKeyQACCXXVGDSLICR-OTYXRUKQSA-N
MW302.40 g/mol
LogP3.71
Rot. Bonds2

About (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7276105) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7276105
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccco2)N3)C1
InChIInChI=1S/C16H18N2O2S/c1-2-9-5-6-10-12(8-9)21-16-13(10)15(19)17-14(18-16)11-4-3-7-20-11/h3-4,7,9,14,18H,2,5-6,8H2,1H3,(H,17,19)/t9-,14+/m1/s1
InChIKeyQACCXXVGDSLICR-OTYXRUKQSA-N
XLogP3.71
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2S,7R)-2-(furan-2-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952178
(2R,7R)-7-ethyl-2-(2-fluorophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276031
(2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276051
2-(3-chlorophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3699139
(2R,7R)-2-(3-chlorophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276039
(2R,7S)-7-ethyl-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276144
(5S)-5-(furan-2-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 932281
(2R,7R)-7-ethyl-2-(2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276059
(2S,7S)-2-(3,5-dibromo-4-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874649
(2R,7S)-2-(3,5-dibromo-4-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874651
(2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276092
(5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7013930

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7276105) is (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccco2)N3)C1.
What is the InChIKey of (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QACCXXVGDSLICR-OTYXRUKQSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-9-5-6-10-12(8-9)21-16-13(10)15(19)17-14(18-16)11-4-3-7-20-11/h3-4,7,9,14,18H,2,5-6,8H2,1H3,(H,17,19)/t9-,14+/m1/s1.
What are the key properties of (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 302.40 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7276105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).