7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one

C17H18N2O3S2 — CID 18186986

IUPAC7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2
InChIInChI=1S/C17H18N2O3S2/c1-17(2)7-5-9-13(16(17)20)14(15-10(18-9)6-8-23-15)11-3-4-12(24-11)19(21)22/h3-4,14,18H,5-8H2,1-2H3
InChIKeyXEOWNKIZSJNCAY-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.33
Rot. Bonds2

About 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one

7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 18186986) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID18186986
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2
InChIInChI=1S/C17H18N2O3S2/c1-17(2)7-5-9-13(16(17)20)14(15-10(18-9)6-8-23-15)11-3-4-12(24-11)19(21)22/h3-4,14,18H,5-8H2,1-2H3
InChIKeyXEOWNKIZSJNCAY-UHFFFAOYSA-N
XLogP4.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 18186986) is 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is CC1(C)CCC2=C(C1=O)C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2.
What is the InChIKey of 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is XEOWNKIZSJNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-17(2)7-5-9-13(16(17)20)14(15-10(18-9)6-8-23-15)11-3-4-12(24-11)19(21)22/h3-4,14,18H,5-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one has a molecular weight of 362.48 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 18186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).