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

C27H26N4O2S — CID 58729093

IUPACN-[3-(6-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(Nc2ccccc2)n1
InChIInChI=1S/C27H26N4O2S/c1-17-20(22-16-31(2)27(33)25(29-22)28-19-10-4-3-5-11-19)12-8-13-21(17)30-26(32)24-15-18-9-6-7-14-23(18)34-24/h3-5,8,10-13,15-16H,6-7,9,14H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyXDWKFYJFGPDNNU-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.69
Rot. Bonds5

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

N-[3-(6-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 58729093) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[3-(6-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID58729093
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-[3-(6-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(Nc2ccccc2)n1
InChIInChI=1S/C27H26N4O2S/c1-17-20(22-16-31(2)27(33)25(29-22)28-19-10-4-3-5-11-19)12-8-13-21(17)30-26(32)24-15-18-9-6-7-14-23(18)34-24/h3-5,8,10-13,15-16H,6-7,9,14H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyXDWKFYJFGPDNNU-UHFFFAOYSA-N
XLogP5.69
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-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-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 58729093) is N-[3-(6-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-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-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(Nc2ccccc2)n1.
What is the InChIKey of N-[3-(6-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XDWKFYJFGPDNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-17-20(22-16-31(2)27(33)25(29-22)28-19-10-4-3-5-11-19)12-8-13-21(17)30-26(32)24-15-18-9-6-7-14-23(18)34-24/h3-5,8,10-13,15-16H,6-7,9,14H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of N-[3-(6-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-(6-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-anilino-4-methyl-5-oxopyrazin-2-yl)-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58729093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).