2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole

C16H12N4O2S2 — CID 9333839

IUPAC2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
SMILESc1coc(-c2nnc(Sc3ncnc4sc5c(c34)CCCC5)o2)c1
InChIInChI=1S/C16H12N4O2S2/c1-2-6-11-9(4-1)12-14(23-11)17-8-18-15(12)24-16-20-19-13(22-16)10-5-3-7-21-10/h3,5,7-8H,1-2,4,6H2
InChIKeyMRSLNVRCEWJBSU-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.36
Rot. Bonds3

About 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole

2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole (PubChem CID 9333839) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
PubChem CID9333839
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Name2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
SMILESc1coc(-c2nnc(Sc3ncnc4sc5c(c34)CCCC5)o2)c1
InChIInChI=1S/C16H12N4O2S2/c1-2-6-11-9(4-1)12-14(23-11)17-8-18-15(12)24-16-20-19-13(22-16)10-5-3-7-21-10/h3,5,7-8H,1-2,4,6H2
InChIKeyMRSLNVRCEWJBSU-UHFFFAOYSA-N
XLogP4.36
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9333518
4-(furan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 773036
4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
5-(furan-2-yl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7674442
[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 62699662
2-(3-methylphenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9335332
3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
CID 47015646
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 39772175
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 4846404
(2S)-N-(furan-2-ylmethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886364
2-(4-fluorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9333751

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole (CID 9333839) is 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole is c1coc(-c2nnc(Sc3ncnc4sc5c(c34)CCCC5)o2)c1.
What is the InChIKey of 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is MRSLNVRCEWJBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-2-6-11-9(4-1)12-14(23-11)17-8-18-15(12)24-16-20-19-13(22-16)10-5-3-7-21-10/h3,5,7-8H,1-2,4,6H2.
What are the key properties of 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole?
2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 356.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9333839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).