N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C38H45N7O5S — CID 153426440

IUPACN-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCCOCCN1CCN(C)[C@H](c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4C)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C38H45N7O5S/c1-24-29(9-7-10-30(24)42-36(47)33-22-27-8-5-6-11-32(27)51-33)31-23-44(4)38(49)35(41-31)40-28-14-12-26(13-15-28)34-37(48)45(18-17-43(34)3)19-21-50-20-16-39-25(2)46/h7,9-10,12-15,22-23,34H,5-6,8,11,16-21H2,1-4H3,(H,39,46)(H,40,41)(H,42,47)/t34-/m1/s1
InChIKeyYPTCYWSLKOUYDT-UUWRZZSWSA-N
MW711.89 g/mol
LogP4.66
Rot. Bonds12

About N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 153426440) has the molecular formula C38H45N7O5S and a molecular weight of 711.89 g/mol. Its IUPAC name is N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID153426440
Molecular FormulaC38H45N7O5S
Molecular Weight711.89 g/mol
Exact Mass711.32
IUPAC NameN-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCCOCCN1CCN(C)[C@H](c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4C)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C38H45N7O5S/c1-24-29(9-7-10-30(24)42-36(47)33-22-27-8-5-6-11-32(27)51-33)31-23-44(4)38(49)35(41-31)40-28-14-12-26(13-15-28)34-37(48)45(18-17-43(34)3)19-21-50-20-16-39-25(2)46/h7,9-10,12-15,22-23,34H,5-6,8,11,16-21H2,1-4H3,(H,39,46)(H,40,41)(H,42,47)/t34-/m1/s1
InChIKeyYPTCYWSLKOUYDT-UUWRZZSWSA-N
XLogP4.66
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.89
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 153426440) is N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(=O)NCCOCCN1CCN(C)[C@H](c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4C)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YPTCYWSLKOUYDT-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H45N7O5S/c1-24-29(9-7-10-30(24)42-36(47)33-22-27-8-5-6-11-32(27)51-33)31-23-44(4)38(49)35(41-31)40-28-14-12-26(13-15-28)34-37(48)45(18-17-43(34)3)19-21-50-20-16-39-25(2)46/h7,9-10,12-15,22-23,34H,5-6,8,11,16-21H2,1-4H3,(H,39,46)(H,40,41)(H,42,47)/t34-/m1/s1.
What are the key properties of N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 711.89 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 153426440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).