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

C31H34N6O2S — CID 59740580

About N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 59740580) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 59740580
• Molecular Formula: C31H34N6O2S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1c[nH]c(=O)c(Nc2ccc(N3CCN(C)CC3)cn2)c1
• InChI: InChI=1S/C31H34N6O2S/c1-20-24(7-5-8-25(20)35-31(39)28-17-21-6-3-4-9-27(21)40-28)22-16-26(30(38)33-18-22)34-29-11-10-23(19-32-29)37-14-12-36(2)13-15-37/h5,7-8,10-11,16-19H,3-4,6,9,12-15H2,1-2H3,(H,32,34)(H,33,38)(H,35,39)
• InChIKey: OOWDVNYPQMJDBO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 59740580) is N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1c[nH]c(=O)c(Nc2ccc(N3CCN(C)CC3)cn2)c1.

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

The InChIKey is OOWDVNYPQMJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-20-24(7-5-8-25(20)35-31(39)28-17-21-6-3-4-9-27(21)40-28)22-16-26(30(38)33-18-22)34-29-11-10-23(19-32-29)37-14-12-36(2)13-15-37/h5,7-8,10-11,16-19H,3-4,6,9,12-15H2,1-2H3,(H,32,34)(H,33,38)(H,35,39).

What are the key properties of N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59740580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).