9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine

C19H15N3O2S — CID 89316831

IUPAC9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine
SMILESC#Cc1cccc(Nc2c(N)cnc3ccc4c(c23)CCS4(=O)=O)c1
InChIInChI=1S/C19H15N3O2S/c1-2-12-4-3-5-13(10-12)22-19-15(20)11-21-16-6-7-17-14(18(16)19)8-9-25(17,23)24/h1,3-7,10-11H,8-9,20H2,(H,21,22)
InChIKeyXZRPBTCLECQAFP-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.87
Rot. Bonds2

About 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine

9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine (PubChem CID 89316831) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine.

Molecular Properties

Compound Name9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine
PubChem CID89316831
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine
SMILESC#Cc1cccc(Nc2c(N)cnc3ccc4c(c23)CCS4(=O)=O)c1
InChIInChI=1S/C19H15N3O2S/c1-2-12-4-3-5-13(10-12)22-19-15(20)11-21-16-6-7-17-14(18(16)19)8-9-25(17,23)24/h1,3-7,10-11H,8-9,20H2,(H,21,22)
InChIKeyXZRPBTCLECQAFP-UHFFFAOYSA-N
XLogP2.87
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine?
The IUPAC name of 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine (CID 89316831) is 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine.
What is the SMILES notation for 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine?
The canonical SMILES for 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine is C#Cc1cccc(Nc2c(N)cnc3ccc4c(c23)CCS4(=O)=O)c1.
What is the InChIKey of 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine?
The InChIKey is XZRPBTCLECQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-2-12-4-3-5-13(10-12)22-19-15(20)11-21-16-6-7-17-14(18(16)19)8-9-25(17,23)24/h1,3-7,10-11H,8-9,20H2,(H,21,22).
What are the key properties of 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine?
9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine has a molecular weight of 349.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(3-ethynylphenyl)-3,3-dioxo-1,2-dihydrothieno[3,2-f]quinoline-8,9-diamine is sourced from PubChem (CID 89316831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).