11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H19N3O4S2 — CID 7681500

IUPAC11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(SCc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H19N3O4S2/c1-26-10-9-21-18(23)16-13-6-4-8-15(13)28-17(16)20-19(21)27-11-12-5-2-3-7-14(12)22(24)25/h2-3,5,7H,4,6,8-11H2,1H3
InChIKeySIODUTSNEKPOOJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.79
Rot. Bonds7

About 11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7681500) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7681500
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(SCc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H19N3O4S2/c1-26-10-9-21-18(23)16-13-6-4-8-15(13)28-17(16)20-19(21)27-11-12-5-2-3-7-14(12)22(24)25/h2-3,5,7H,4,6,8-11H2,1H3
InChIKeySIODUTSNEKPOOJ-UHFFFAOYSA-N
XLogP3.79
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773808
11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362977
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2097848
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7168831
3-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16566079
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3887398
2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3173129
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773784
2-(2-chloroprop-2-enylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773788
10-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362997
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-10-[(2-nitrophenyl)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-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7681500) is 11-(2-methoxyethyl)-10-[(2-nitrophenyl)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-(2-methoxyethyl)-10-[(2-nitrophenyl)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-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COCCn1c(SCc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is SIODUTSNEKPOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-10-9-21-18(23)16-13-6-4-8-15(13)28-17(16)20-19(21)27-11-12-5-2-3-7-14(12)22(24)25/h2-3,5,7H,4,6,8-11H2,1H3.
What are the key properties of 11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(2-methoxyethyl)-10-[(2-nitrophenyl)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 417.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-10-[(2-nitrophenyl)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 7681500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).