N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide

C23H19N5O2S — CID 66850622

IUPACN-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccc(N)cc3c(NCc3cccs3)c2C#N)cc1
InChIInChI=1S/C23H19N5O2S/c1-30-16-7-4-14(5-8-16)23(29)28-22-19(12-24)21(26-13-17-3-2-10-31-17)18-11-15(25)6-9-20(18)27-22/h2-11H,13,25H2,1H3,(H2,26,27,28,29)
InChIKeyJEWOMUXNXOKOQL-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.62
Rot. Bonds6

About N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide

N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide (PubChem CID 66850622) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide
PubChem CID66850622
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC NameN-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccc(N)cc3c(NCc3cccs3)c2C#N)cc1
InChIInChI=1S/C23H19N5O2S/c1-30-16-7-4-14(5-8-16)23(29)28-22-19(12-24)21(26-13-17-3-2-10-31-17)18-11-15(25)6-9-20(18)27-22/h2-11H,13,25H2,1H3,(H2,26,27,28,29)
InChIKeyJEWOMUXNXOKOQL-UHFFFAOYSA-N
XLogP4.62
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide (CID 66850622) is N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3ccc(N)cc3c(NCc3cccs3)c2C#N)cc1.
What is the InChIKey of N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide?
The InChIKey is JEWOMUXNXOKOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-30-16-7-4-14(5-8-16)23(29)28-22-19(12-24)21(26-13-17-3-2-10-31-17)18-11-15(25)6-9-20(18)27-22/h2-11H,13,25H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide?
N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide has a molecular weight of 429.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-3-cyano-4-(thiophen-2-ylmethylamino)quinolin-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 66850622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).