methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate

C23H20N6O4S — CID 145216856

IUPACmethyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CNC(=O)c1nc(Sc2ccccc2C(N)=O)cnc1N
InChIInChI=1S/C23H20N6O4S/c1-33-23(32)18-14(12-6-2-4-8-15(12)28-18)10-27-22(31)19-20(24)26-11-17(29-19)34-16-9-5-3-7-13(16)21(25)30/h2-9,11,28H,10H2,1H3,(H2,24,26)(H2,25,30)(H,27,31)
InChIKeyUYSAWPZDCUTQAL-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.51
Rot. Bonds7

About methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate

methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate (PubChem CID 145216856) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate
PubChem CID145216856
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Namemethyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CNC(=O)c1nc(Sc2ccccc2C(N)=O)cnc1N
InChIInChI=1S/C23H20N6O4S/c1-33-23(32)18-14(12-6-2-4-8-15(12)28-18)10-27-22(31)19-20(24)26-11-17(29-19)34-16-9-5-3-7-13(16)21(25)30/h2-9,11,28H,10H2,1H3,(H2,24,26)(H2,25,30)(H,27,31)
InChIKeyUYSAWPZDCUTQAL-UHFFFAOYSA-N
XLogP2.51
TPSA166.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate (CID 145216856) is methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1CNC(=O)c1nc(Sc2ccccc2C(N)=O)cnc1N.
What is the InChIKey of methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate?
The InChIKey is UYSAWPZDCUTQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S/c1-33-23(32)18-14(12-6-2-4-8-15(12)28-18)10-27-22(31)19-20(24)26-11-17(29-19)34-16-9-5-3-7-13(16)21(25)30/h2-9,11,28H,10H2,1H3,(H2,24,26)(H2,25,30)(H,27,31).
What are the key properties of methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate?
methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate has a molecular weight of 476.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 145216856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).