11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H14N4O2S3 — CID 46645290

IUPAC11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2noc(-c3cccs3)n2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H14N4O2S3/c1-21-16(22)13-9-4-2-5-10(9)26-15(13)19-17(21)25-8-12-18-14(23-20-12)11-6-3-7-24-11/h3,6-7H,2,4-5,8H2,1H3
InChIKeyRPJRGTZGSVONMG-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.89
Rot. Bonds4

About 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 46645290) has the molecular formula C17H14N4O2S3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID46645290
Molecular FormulaC17H14N4O2S3
Molecular Weight402.53 g/mol
Exact Mass402.03
IUPAC Name11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2noc(-c3cccs3)n2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H14N4O2S3/c1-21-16(22)13-9-4-2-5-10(9)26-15(13)19-17(21)25-8-12-18-14(23-20-12)11-6-3-7-24-11/h3,6-7H,2,4-5,8H2,1H3
InChIKeyRPJRGTZGSVONMG-UHFFFAOYSA-N
XLogP3.89
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46644933
11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55584302
10-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8601176
10-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 38867264
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
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
10-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 30005859
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7739052
N-ethyl-N-[4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31225109
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2491339

Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 46645290) is 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(SCc2noc(-c3cccs3)n2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is RPJRGTZGSVONMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S3/c1-21-16(22)13-9-4-2-5-10(9)26-15(13)19-17(21)25-8-12-18-14(23-20-12)11-6-3-7-24-11/h3,6-7H,2,4-5,8H2,1H3.
What are the key properties of 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 402.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 46645290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).