N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C37H40N6O4S — CID 137354006

About N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 137354006) has the molecular formula C37H40N6O4S and a molecular weight of 664.83 g/mol. Its IUPAC name is N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 137354006
• Molecular Formula: C37H40N6O4S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.28
• IUPAC Name: N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)ccc1N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C37H40N6O4S/c1-5-35(45)39-30-21-27(13-14-32(30)43-17-15-42(16-18-43)24(3)44)38-31-19-26(22-41(4)37(31)47)28-10-8-11-29(23(28)2)40-36(46)34-20-25-9-6-7-12-33(25)48-34/h5,8,10-11,13-14,19-22,38H,1,6-7,9,12,15-18H2,2-4H3,(H,39,45)(H,40,46)
• InChIKey: VLHSUMGJCVFFDA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 115.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 137354006) is N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)ccc1N1CCN(C(C)=O)CC1.

What is the InChIKey of N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is VLHSUMGJCVFFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O4S/c1-5-35(45)39-30-21-27(13-14-32(30)43-17-15-42(16-18-43)24(3)44)38-31-19-26(22-41(4)37(31)47)28-10-8-11-29(23(28)2)40-36(46)34-20-25-9-6-7-12-33(25)48-34/h5,8,10-11,13-14,19-22,38H,1,6-7,9,12,15-18H2,2-4H3,(H,39,45)(H,40,46).

What are the key properties of N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 664.83 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137354006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).