N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine

C20H19N3O2S — CID 156566120

IUPACN-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine
SMILESCC1=Cc2cc3nccc(Nc4cc(CN)ccc4C)c3cc2S1(=O)=O
InChIInChI=1S/C20H19N3O2S/c1-12-3-4-14(11-21)8-18(12)23-17-5-6-22-19-9-15-7-13(2)26(24,25)20(15)10-16(17)19/h3-10H,11,21H2,1-2H3,(H,22,23)
InChIKeyJNELKDCVACKRPR-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.89
Rot. Bonds3

About N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine

N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine (PubChem CID 156566120) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine.

Molecular Properties

Compound NameN-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine
PubChem CID156566120
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine
SMILESCC1=Cc2cc3nccc(Nc4cc(CN)ccc4C)c3cc2S1(=O)=O
InChIInChI=1S/C20H19N3O2S/c1-12-3-4-14(11-21)8-18(12)23-17-5-6-22-19-9-15-7-13(2)26(24,25)20(15)10-16(17)19/h3-10H,11,21H2,1-2H3,(H,22,23)
InChIKeyJNELKDCVACKRPR-UHFFFAOYSA-N
XLogP3.89
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine?
The IUPAC name of N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine (CID 156566120) is N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine.
What is the SMILES notation for N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine?
The canonical SMILES for N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine is CC1=Cc2cc3nccc(Nc4cc(CN)ccc4C)c3cc2S1(=O)=O.
What is the InChIKey of N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine?
The InChIKey is JNELKDCVACKRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-3-4-14(11-21)8-18(12)23-17-5-6-22-19-9-15-7-13(2)26(24,25)20(15)10-16(17)19/h3-10H,11,21H2,1-2H3,(H,22,23).
What are the key properties of N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine?
N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine has a molecular weight of 365.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine is sourced from PubChem (CID 156566120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).