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

C29H27N5O2S — CID 118728351

IUPACN-[3-[6-(1H-indol-5-ylamino)-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(Nc2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C29H27N5O2S/c1-17-21(7-5-8-22(17)33-28(35)26-15-19-6-3-4-9-25(19)37-26)24-16-34(2)29(36)27(32-24)31-20-10-11-23-18(14-20)12-13-30-23/h5,7-8,10-16,30H,3-4,6,9H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyFSVHSKJYEXJZLK-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.17
Rot. Bonds5

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

N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118728351) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118728351
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC NameN-[3-[6-(1H-indol-5-ylamino)-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(Nc2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C29H27N5O2S/c1-17-21(7-5-8-22(17)33-28(35)26-15-19-6-3-4-9-25(19)37-26)24-16-34(2)29(36)27(32-24)31-20-10-11-23-18(14-20)12-13-30-23/h5,7-8,10-16,30H,3-4,6,9H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyFSVHSKJYEXJZLK-UHFFFAOYSA-N
XLogP6.17
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118728351) is N-[3-[6-(1H-indol-5-ylamino)-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-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[6-(1H-indol-5-ylamino)-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(Nc2ccc3[nH]ccc3c2)n1.
What is the InChIKey of N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is FSVHSKJYEXJZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-17-21(7-5-8-22(17)33-28(35)26-15-19-6-3-4-9-25(19)37-26)24-16-34(2)29(36)27(32-24)31-20-10-11-23-18(14-20)12-13-30-23/h5,7-8,10-16,30H,3-4,6,9H2,1-2H3,(H,31,32)(H,33,35).
What are the key properties of N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118728351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).