6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one

C18H21N3O4S2 — CID 10024378

IUPAC6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one
SMILESCSC1=NC2C(=C(C)N1)C(=O)OCCCCCSc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H21N3O4S2/c1-11-15-16(20-18(19-11)26-2)13-10-12(21(23)24)6-7-14(13)27-9-5-3-4-8-25-17(15)22/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyWTBAXIPIIAVCBJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.05
Rot. Bonds1

About 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one

6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one (PubChem CID 10024378) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one.

Molecular Properties

Compound Name6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one
PubChem CID10024378
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one
SMILESCSC1=NC2C(=C(C)N1)C(=O)OCCCCCSc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H21N3O4S2/c1-11-15-16(20-18(19-11)26-2)13-10-12(21(23)24)6-7-14(13)27-9-5-3-4-8-25-17(15)22/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyWTBAXIPIIAVCBJ-UHFFFAOYSA-N
XLogP4.05
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one?
The IUPAC name of 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one (CID 10024378) is 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one.
What is the SMILES notation for 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one?
The canonical SMILES for 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one is CSC1=NC2C(=C(C)N1)C(=O)OCCCCCSc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one?
The InChIKey is WTBAXIPIIAVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-11-15-16(20-18(19-11)26-2)13-10-12(21(23)24)6-7-14(13)27-9-5-3-4-8-25-17(15)22/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one?
6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one has a molecular weight of 407.52 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one is sourced from PubChem (CID 10024378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).