N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide

C19H17ClN4O4S — CID 112776094

IUPACN-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCCCC3)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN4O4S/c20-13-7-6-11(24(26)27)8-14(13)23-16(25)9-28-18-17-12-4-2-1-3-5-15(12)29-19(17)22-10-21-18/h6-8,10H,1-5,9H2,(H,23,25)
InChIKeyMMQNYQHSJCRIPL-UHFFFAOYSA-N
MW432.89 g/mol
LogP4.54
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide

N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide (PubChem CID 112776094) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
PubChem CID112776094
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCCCC3)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN4O4S/c20-13-7-6-11(24(26)27)8-14(13)23-16(25)9-28-18-17-12-4-2-1-3-5-15(12)29-19(17)22-10-21-18/h6-8,10H,1-5,9H2,(H,23,25)
InChIKeyMMQNYQHSJCRIPL-UHFFFAOYSA-N
XLogP4.54
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776102
N-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2484032
N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044
4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
CID 2705494
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
methyl 2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4015521
N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 2699012
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
12-(4-nitrophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9213110

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide (CID 112776094) is N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide is O=C(COc1ncnc2sc3c(c12)CCCCC3)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
The InChIKey is MMQNYQHSJCRIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c20-13-7-6-11(24(26)27)8-14(13)23-16(25)9-28-18-17-12-4-2-1-3-5-15(12)29-19(17)22-10-21-18/h6-8,10H,1-5,9H2,(H,23,25).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide has a molecular weight of 432.89 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide is sourced from PubChem (CID 112776094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).