N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

About N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 149041278) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name	N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID	149041278
Molecular Formula	C29H32N6O2S
Molecular Weight	528.68 g/mol
Exact Mass	528.23
IUPAC Name	N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILES	CNCCNc1ccc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)c[nH]c2=O)nc1
InChI	InChI=1S/C29H32N6O2S/c1-18-22(7-5-8-23(18)35-29(37)26-15-19-6-3-4-9-25(19)38-26)20-14-24(28(36)33-16-20)34-27-11-10-21(17-32-27)31-13-12-30-2/h5,7-8,10-11,14-17,30-31H,3-4,6,9,12-13H2,1-2H3,(H,32,34)(H,33,36)(H,35,37)
InChIKey	QHPZOSFIINQBAP-UHFFFAOYSA-N
XLogP	5.31
TPSA	110.94 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 149041278) is N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CNCCNc1ccc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)c[nH]c2=O)nc1.

What is the InChIKey of N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is QHPZOSFIINQBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-18-22(7-5-8-23(18)35-29(37)26-15-19-6-3-4-9-25(19)38-26)20-14-24(28(36)33-16-20)34-27-11-10-21(17-32-27)31-13-12-30-2/h5,7-8,10-11,14-17,30-31H,3-4,6,9,12-13H2,1-2H3,(H,32,34)(H,33,36)(H,35,37).

What are the key properties of N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 5.31, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 149041278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).