N-[3-[6-[4-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C30H28N6O2S — CID 118728356

IUPACN-[3-[6-[4-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(-c3ncc[nH]3)cc2)n1
InChIInChI=1S/C30H28N6O2S/c1-18-22(7-5-8-23(18)35-29(37)26-16-20-6-3-4-9-25(20)39-26)24-17-36(2)30(38)28(34-24)33-21-12-10-19(11-13-21)27-31-14-15-32-27/h5,7-8,10-17H,3-4,6,9H2,1-2H3,(H,31,32)(H,33,34)(H,35,37)
InChIKeyBZDYUCUCABSNAD-UHFFFAOYSA-N
MW536.66 g/mol
LogP6.08
Rot. Bonds6

About N-[3-[6-[4-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[6-[4-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118728356) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[3-[6-[4-(1H-imidazol-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-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118728356
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC NameN-[3-[6-[4-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(-c3ncc[nH]3)cc2)n1
InChIInChI=1S/C30H28N6O2S/c1-18-22(7-5-8-23(18)35-29(37)26-16-20-6-3-4-9-25(20)39-26)24-17-36(2)30(38)28(34-24)33-21-12-10-19(11-13-21)27-31-14-15-32-27/h5,7-8,10-17H,3-4,6,9H2,1-2H3,(H,31,32)(H,33,34)(H,35,37)
InChIKeyBZDYUCUCABSNAD-UHFFFAOYSA-N
XLogP6.08
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[6-[4-(1H-imidazol-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-(1H-imidazol-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-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118728356) is N-[3-[6-[4-(1H-imidazol-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-(1H-imidazol-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-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(-c3ncc[nH]3)cc2)n1.
What is the InChIKey of N-[3-[6-[4-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is BZDYUCUCABSNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-18-22(7-5-8-23(18)35-29(37)26-16-20-6-3-4-9-25(20)39-26)24-17-36(2)30(38)28(34-24)33-21-12-10-19(11-13-21)27-31-14-15-32-27/h5,7-8,10-17H,3-4,6,9H2,1-2H3,(H,31,32)(H,33,34)(H,35,37).
What are the key properties of N-[3-[6-[4-(1H-imidazol-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-[6-[4-(1H-imidazol-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 536.66 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(1H-imidazol-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 118728356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).