tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate

C22H22BrN3O2S — CID 146417008

IUPACtert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1cccs1)Nc1ncc(Br)nc1Cc1ccccc1
InChIInChI=1S/C22H22BrN3O2S/c1-22(2,3)28-21(27)18(13-16-10-7-11-29-16)26-20-17(25-19(23)14-24-20)12-15-8-5-4-6-9-15/h4-11,13-14H,12H2,1-3H3,(H,24,26)/b18-13-
InChIKeyRWSOJVATCCWZLS-AQTBWJFISA-N
MW472.41 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate

tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate (PubChem CID 146417008) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate
PubChem CID146417008
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Nametert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1cccs1)Nc1ncc(Br)nc1Cc1ccccc1
InChIInChI=1S/C22H22BrN3O2S/c1-22(2,3)28-21(27)18(13-16-10-7-11-29-16)26-20-17(25-19(23)14-24-20)12-15-8-5-4-6-9-15/h4-11,13-14H,12H2,1-3H3,(H,24,26)/b18-13-
InChIKeyRWSOJVATCCWZLS-AQTBWJFISA-N
XLogP5.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate
CID 11439796
tert-butyl (Z)-2-[[5-(3-amino-2-fluorophenyl)-3-benzylpyrazin-2-yl]amino]-3-[3-(methoxymethyl)phenyl]prop-2-enoate
CID 163491722
tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714102
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
methyl (Z)-2-hydroxy-3-thiophen-2-ylprop-2-enoate
CID 52985524
methyl 2-methyl-3-thiophen-2-ylprop-2-enoate
CID 57285992
methyl 2-phenyl-3-thiophen-2-ylprop-2-enoate
CID 2764285
tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate
CID 84820138
N-(3-benzyl-5-phenylpyrazin-2-yl)-2-methylbutanamide
CID 123843502
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1184343
methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 165053277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate (CID 146417008) is tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate is CC(C)(C)OC(=O)/C(=C/c1cccs1)Nc1ncc(Br)nc1Cc1ccccc1.
What is the InChIKey of tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate?
The InChIKey is RWSOJVATCCWZLS-AQTBWJFISA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-22(2,3)28-21(27)18(13-16-10-7-11-29-16)26-20-17(25-19(23)14-24-20)12-15-8-5-4-6-9-15/h4-11,13-14H,12H2,1-3H3,(H,24,26)/b18-13-.
What are the key properties of tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate?
tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate has a molecular weight of 472.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-[(3-benzyl-5-bromopyrazin-2-yl)amino]-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 146417008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).