3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide

C21H19N7O2S — CID 145216811

IUPAC3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide
SMILESNC(=O)c1ccccc1Sc1cnc(N)c(C(=O)NCc2c[nH]c3ccc(N)cc23)n1
InChIInChI=1S/C21H19N7O2S/c22-12-5-6-15-14(7-12)11(8-25-15)9-27-21(30)18-19(23)26-10-17(28-18)31-16-4-2-1-3-13(16)20(24)29/h1-8,10,25H,9,22H2,(H2,23,26)(H2,24,29)(H,27,30)
InChIKeyMMEBVAZYEWSWFS-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.30
Rot. Bonds6

About 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide

3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide (PubChem CID 145216811) has the molecular formula C21H19N7O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide
PubChem CID145216811
Molecular FormulaC21H19N7O2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide
SMILESNC(=O)c1ccccc1Sc1cnc(N)c(C(=O)NCc2c[nH]c3ccc(N)cc23)n1
InChIInChI=1S/C21H19N7O2S/c22-12-5-6-15-14(7-12)11(8-25-15)9-27-21(30)18-19(23)26-10-17(28-18)31-16-4-2-1-3-13(16)20(24)29/h1-8,10,25H,9,22H2,(H2,23,26)(H2,24,29)(H,27,30)
InChIKeyMMEBVAZYEWSWFS-UHFFFAOYSA-N
XLogP2.30
TPSA165.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide (CID 145216811) is 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide is NC(=O)c1ccccc1Sc1cnc(N)c(C(=O)NCc2c[nH]c3ccc(N)cc23)n1.
What is the InChIKey of 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide?
The InChIKey is MMEBVAZYEWSWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S/c22-12-5-6-15-14(7-12)11(8-25-15)9-27-21(30)18-19(23)26-10-17(28-18)31-16-4-2-1-3-13(16)20(24)29/h1-8,10,25H,9,22H2,(H2,23,26)(H2,24,29)(H,27,30).
What are the key properties of 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide?
3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide is sourced from PubChem (CID 145216811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).