[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C20H18N4O3S — CID 37323273

IUPAC[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cn1
InChIInChI=1S/C20H18N4O3S/c1-12-8-22-16(9-21-12)20(26)27-10-19(25)24-6-5-15-7-14(3-4-18(15)24)17-11-28-13(2)23-17/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeySSMZKSAXBIVTIT-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.96
Rot. Bonds4

About [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 37323273) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID37323273
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cn1
InChIInChI=1S/C20H18N4O3S/c1-12-8-22-16(9-21-12)20(26)27-10-19(25)24-6-5-15-7-14(3-4-18(15)24)17-11-28-13(2)23-17/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeySSMZKSAXBIVTIT-UHFFFAOYSA-N
XLogP2.96
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 37323273) is [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cn1.
What is the InChIKey of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is SSMZKSAXBIVTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-8-22-16(9-21-12)20(26)27-10-19(25)24-6-5-15-7-14(3-4-18(15)24)17-11-28-13(2)23-17/h3-4,7-9,11H,5-6,10H2,1-2H3.
What are the key properties of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 37323273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).