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

C18H15N3O3S2 — CID 75388217

IUPAC2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cnoc2-c2ccco2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H15N3O3S2/c22-16-14-11-4-1-2-6-13(11)26-17(14)21-18(20-16)25-9-10-8-19-24-15(10)12-5-3-7-23-12/h3,5,7-8H,1-2,4,6,9H2,(H,20,21,22)
InChIKeyGQSAKSUDNPKICV-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.40
Rot. Bonds4

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

2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 75388217) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID75388217
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cnoc2-c2ccco2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H15N3O3S2/c22-16-14-11-4-1-2-6-13(11)26-17(14)21-18(20-16)25-9-10-8-19-24-15(10)12-5-3-7-23-12/h3,5,7-8H,1-2,4,6,9H2,(H,20,21,22)
InChIKeyGQSAKSUDNPKICV-UHFFFAOYSA-N
XLogP4.40
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 4597449
2-[[4-amino-6-(furan-2-yl)-1,3,5-triazin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8002954
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 21235232
[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 62699662
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8570503
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29460942
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2438978
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
10-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 143287212
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 75388217) is 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCc2cnoc2-c2ccco2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GQSAKSUDNPKICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c22-16-14-11-4-1-2-6-13(11)26-17(14)21-18(20-16)25-9-10-8-19-24-15(10)12-5-3-7-23-12/h3,5,7-8H,1-2,4,6,9H2,(H,20,21,22).
What are the key properties of 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 385.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1,2-oxazol-4-yl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 75388217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).