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

C15H16N4S4 — CID 39772175

IUPAC3-[(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
SMILESCCSc1nnc(Sc2ncnc3sc4c(c23)CCCCC4)s1
InChIInChI=1S/C15H16N4S4/c1-2-20-14-18-19-15(23-14)22-13-11-9-6-4-3-5-7-10(9)21-12(11)16-8-17-13/h8H,2-7H2,1H3
InChIKeyNMBSQQOWUXAZDG-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.07
Rot. Bonds4

About 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

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 (PubChem CID 39772175) has the molecular formula C15H16N4S4 and a molecular weight of 380.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID39772175
Molecular FormulaC15H16N4S4
Molecular Weight380.59 g/mol
Exact Mass380.03
IUPAC Name3-[(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
SMILESCCSc1nnc(Sc2ncnc3sc4c(c23)CCCCC4)s1
InChIInChI=1S/C15H16N4S4/c1-2-20-14-18-19-15(23-14)22-13-11-9-6-4-3-5-7-10(9)21-12(11)16-8-17-13/h8H,2-7H2,1H3
InChIKeyNMBSQQOWUXAZDG-UHFFFAOYSA-N
XLogP5.07
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9336869
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
4-[[4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 46558395
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036
3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
CID 47015646
2-[[5-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9337334
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
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
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
4-[(2,6-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3137188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1nnc(Sc2ncnc3sc4c(c23)CCCCC4)s1.
What is the InChIKey of 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?
The InChIKey is NMBSQQOWUXAZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S4/c1-2-20-14-18-19-15(23-14)22-13-11-9-6-4-3-5-7-10(9)21-12(11)16-8-17-13/h8H,2-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 380.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39772175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).