8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one

C14H12N2O3S2 — CID 18187269

IUPAC8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one
SMILESO=C1CCC2=C1C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2
InChIInChI=1S/C14H12N2O3S2/c17-9-2-1-7-12(9)13(14-8(15-7)5-6-20-14)10-3-4-11(21-10)16(18)19/h3-4,13,15H,1-2,5-6H2
InChIKeyZUWWSBJPMZMGCN-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.31
Rot. Bonds2

About 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one

8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one (PubChem CID 18187269) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one.

Molecular Properties

Compound Name8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one
PubChem CID18187269
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one
SMILESO=C1CCC2=C1C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2
InChIInChI=1S/C14H12N2O3S2/c17-9-2-1-7-12(9)13(14-8(15-7)5-6-20-14)10-3-4-11(21-10)16(18)19/h3-4,13,15H,1-2,5-6H2
InChIKeyZUWWSBJPMZMGCN-UHFFFAOYSA-N
XLogP3.31
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187162
7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 18186986
10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187145
9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 70148979
8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 18187108
(2S)-2-(5-nitrothiophen-2-yl)azetidine;hydrochloride
CID 171197068
9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187153
9-(3-ethenyl-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186998
dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15225370
9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186983
10-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187193
(4S)-2-amino-1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7327966

Frequently Asked Questions

What is the IUPAC name of 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one?
The IUPAC name of 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one (CID 18187269) is 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one.
What is the SMILES notation for 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one?
The canonical SMILES for 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one is O=C1CCC2=C1C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2.
What is the InChIKey of 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one?
The InChIKey is ZUWWSBJPMZMGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c17-9-2-1-7-12(9)13(14-8(15-7)5-6-20-14)10-3-4-11(21-10)16(18)19/h3-4,13,15H,1-2,5-6H2.
What are the key properties of 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one?
8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one has a molecular weight of 320.40 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one is sourced from PubChem (CID 18187269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).