N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane

C34H45N7O3S2 — CID 142819788

About N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane

N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane (PubChem CID 142819788) has the molecular formula C34H45N7O3S2 and a molecular weight of 663.91 g/mol. Its IUPAC name is N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane
• PubChem CID: 142819788
• Molecular Formula: C34H45N7O3S2
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.30
• IUPAC Name: N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane
• SMILES: CC.COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NN4CCN(C)CC4)nc3)c2s1
• InChI: InChI=1S/C32H39N7O3S2.C2H6/c1-32(2,3)22-17-24(28(42-5)25(18-22)37-43-6)35-31(41)26-16-20-8-7-9-23(29(20)44-26)34-30(40)21-10-11-27(33-19-21)36-39-14-12-38(4)13-15-39;1-2/h7-11,16-19,37H,12-15H2,1-6H3,(H,33,36)(H,34,40)(H,35,41);1-2H3
• InChIKey: JNDUZKRWMNWDMD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.91
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane?

The IUPAC name of N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane (CID 142819788) is N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane.

What is the SMILES notation for N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane?

The canonical SMILES for N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane is CC.COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NN4CCN(C)CC4)nc3)c2s1.

What is the InChIKey of N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane?

The InChIKey is JNDUZKRWMNWDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3S2.C2H6/c1-32(2,3)22-17-24(28(42-5)25(18-22)37-43-6)35-31(41)26-16-20-8-7-9-23(29(20)44-26)34-30(40)21-10-11-27(33-19-21)36-39-14-12-38(4)13-15-39;1-2/h7-11,16-19,37H,12-15H2,1-6H3,(H,33,36)(H,34,40)(H,35,41);1-2H3.

What are the key properties of N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane?

N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane has a molecular weight of 663.91 g/mol, XLogP of 7.40, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 142819788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).