10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H13F2N3O4S2 — CID 133425485

IUPAC10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H13F2N3O4S2/c1-21-15(23)13-9-3-2-4-12(9)28-14(13)20-17(21)27-8-5-6-10(22(24)25)11(7-8)26-16(18)19/h5-7,16H,2-4H2,1H3
InChIKeyIQVGYCLFCRRXLY-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.14
Rot. Bonds5

About 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 133425485) has the molecular formula C17H13F2N3O4S2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID133425485
Molecular FormulaC17H13F2N3O4S2
Molecular Weight425.44 g/mol
Exact Mass425.03
IUPAC Name10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H13F2N3O4S2/c1-21-15(23)13-9-3-2-4-12(9)28-14(13)20-17(21)27-8-5-6-10(22(24)25)11(7-8)26-16(18)19/h5-7,16H,2-4H2,1H3
InChIKeyIQVGYCLFCRRXLY-UHFFFAOYSA-N
XLogP4.14
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.14
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)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7492263
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 7492265
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773808
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
CID 133426943
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-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]acetamide
CID 37059220
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]acetate
CID 7119501
6-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391788
N-(2-chloro-4-nitrophenyl)-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]acetamide
CID 40948343
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
3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425445
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322

Frequently Asked Questions

What is the IUPAC name of 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 133425485) is 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-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 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is IQVGYCLFCRRXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4S2/c1-21-15(23)13-9-3-2-4-12(9)28-14(13)20-17(21)27-8-5-6-10(22(24)25)11(7-8)26-16(18)19/h5-7,16H,2-4H2,1H3.
What are the key properties of 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 425.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 133425485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).